Identification

Name
P-Nitrophenol
Accession Number
DB04417  (EXPT02385)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-1317
Categories
UNII
Y92ZL45L4R
CAS number
100-02-7
Weight
Average: 139.1088
Monoisotopic: 139.026943031
Chemical Formula
C6H5NO3
InChI Key
BTJIUGUIPKRLHP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
IUPAC Name
4-nitrophenol
SMILES
OC1=CC=C(C=C1)[N+]([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USulfotransferase 1A1Not AvailableHuman
UAlpha-amylase 2BNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
AcebutololThe serum concentration of Acebutolol can be increased when it is combined with P-Nitrophenol.Approved
AcetaminophenThe serum concentration of Acetaminophen can be increased when it is combined with P-Nitrophenol.Approved
Acetylsalicylic acidThe serum concentration of Acetylsalicylic acid can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
AfatinibThe serum concentration of Afatinib can be increased when it is combined with P-Nitrophenol.Approved
AldosteroneThe serum concentration of Aldosterone can be increased when it is combined with P-Nitrophenol.Experimental
AlitretinoinThe serum concentration of Alitretinoin can be increased when it is combined with P-Nitrophenol.Approved, Investigational
AmbrisentanThe serum concentration of Ambrisentan can be increased when it is combined with P-Nitrophenol.Approved, Investigational
AmitriptylineThe serum concentration of Amitriptyline can be increased when it is combined with P-Nitrophenol.Approved
ApixabanThe serum concentration of Apixaban can be increased when it is combined with P-Nitrophenol.Approved
Arsenic trioxideThe serum concentration of Arsenic trioxide can be increased when it is combined with P-Nitrophenol.Approved, Investigational
AtazanavirThe serum concentration of Atazanavir can be increased when it is combined with P-Nitrophenol.Approved, Investigational
AtenololThe serum concentration of Atenolol can be increased when it is combined with P-Nitrophenol.Approved
AxitinibThe serum concentration of Axitinib can be increased when it is combined with P-Nitrophenol.Approved, Investigational
BelinostatThe serum concentration of Belinostat can be increased when it is combined with P-Nitrophenol.Approved, Investigational
BetamethasoneThe serum concentration of Betamethasone can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
BoceprevirThe serum concentration of Boceprevir can be increased when it is combined with P-Nitrophenol.Withdrawn
BosutinibThe serum concentration of Bosutinib can be increased when it is combined with P-Nitrophenol.Approved
Brentuximab vedotinThe serum concentration of Brentuximab vedotin can be increased when it is combined with P-Nitrophenol.Approved
BromocriptineThe serum concentration of Bromocriptine can be increased when it is combined with P-Nitrophenol.Approved, Investigational
CabazitaxelThe serum concentration of Cabazitaxel can be increased when it is combined with P-Nitrophenol.Approved
CaffeineThe serum concentration of Caffeine can be increased when it is combined with P-Nitrophenol.Approved
CamptothecinThe serum concentration of Camptothecin can be increased when it is combined with P-Nitrophenol.Experimental
CanagliflozinThe serum concentration of Canagliflozin can be increased when it is combined with P-Nitrophenol.Approved
CarbamazepineThe serum concentration of Carbamazepine can be increased when it is combined with P-Nitrophenol.Approved, Investigational
CarfilzomibThe serum concentration of Carfilzomib can be increased when it is combined with P-Nitrophenol.Approved
CeritinibThe serum concentration of Ceritinib can be increased when it is combined with P-Nitrophenol.Approved
CerivastatinThe serum concentration of Cerivastatin can be increased when it is combined with P-Nitrophenol.Withdrawn
ChlorpromazineThe serum concentration of Chlorpromazine can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
CimetidineThe serum concentration of Cimetidine can be increased when it is combined with P-Nitrophenol.Approved
CiprofloxacinThe serum concentration of Ciprofloxacin can be increased when it is combined with P-Nitrophenol.Approved, Investigational
CisplatinThe serum concentration of Cisplatin can be increased when it is combined with P-Nitrophenol.Approved
CitalopramThe serum concentration of Citalopram can be increased when it is combined with P-Nitrophenol.Approved
ClarithromycinThe serum concentration of Clarithromycin can be increased when it is combined with P-Nitrophenol.Approved
ClobazamThe serum concentration of Clobazam can be increased when it is combined with P-Nitrophenol.Approved, Illicit
ClomifeneThe serum concentration of Clomifene can be increased when it is combined with P-Nitrophenol.Approved, Investigational
ClonidineThe serum concentration of Clonidine can be increased when it is combined with P-Nitrophenol.Approved
ClopidogrelThe serum concentration of Clopidogrel can be increased when it is combined with P-Nitrophenol.Approved, Nutraceutical
ClozapineThe serum concentration of Clozapine can be increased when it is combined with P-Nitrophenol.Approved
CobimetinibThe serum concentration of Cobimetinib can be increased when it is combined with P-Nitrophenol.Approved
ColchicineThe serum concentration of Colchicine can be increased when it is combined with P-Nitrophenol.Approved
Conjugated estrogensThe serum concentration of Conjugated estrogens can be increased when it is combined with P-Nitrophenol.Approved
CopanlisibThe serum concentration of Copanlisib can be increased when it is combined with P-Nitrophenol.Approved
CrizotinibThe serum concentration of Crizotinib can be increased when it is combined with P-Nitrophenol.Approved
CyclosporineThe serum concentration of Cyclosporine can be increased when it is combined with P-Nitrophenol.Approved, Investigational, Vet Approved
Dabigatran etexilateThe serum concentration of the active metabolites of Dabigatran etexilate can be increased when Dabigatran etexilate is used in combination with P-Nitrophenol.Approved
DabrafenibThe serum concentration of Dabrafenib can be increased when it is combined with P-Nitrophenol.Approved
DactinomycinThe serum concentration of Dactinomycin can be increased when it is combined with P-Nitrophenol.Approved
DapagliflozinThe serum concentration of Dapagliflozin can be increased when it is combined with P-Nitrophenol.Approved
DasatinibThe serum concentration of Dasatinib can be increased when it is combined with P-Nitrophenol.Approved, Investigational
DaunorubicinThe serum concentration of Daunorubicin can be increased when it is combined with P-Nitrophenol.Approved
DebrisoquinThe serum concentration of Debrisoquin can be increased when it is combined with P-Nitrophenol.Approved
DexamethasoneThe serum concentration of Dexamethasone can be increased when it is combined with P-Nitrophenol.Approved, Investigational, Vet Approved
DiazepamThe serum concentration of Diazepam can be increased when it is combined with P-Nitrophenol.Approved, Illicit, Vet Approved
DiethylstilbestrolThe serum concentration of Diethylstilbestrol can be increased when it is combined with P-Nitrophenol.Approved
DigitoxinThe serum concentration of Digitoxin can be increased when it is combined with P-Nitrophenol.Approved
DigoxinThe serum concentration of Digoxin can be increased when it is combined with P-Nitrophenol.Approved
DihydrotestosteroneThe serum concentration of Dihydrotestosterone can be increased when it is combined with P-Nitrophenol.Illicit
DiltiazemThe serum concentration of Diltiazem can be increased when it is combined with P-Nitrophenol.Approved
DipyridamoleThe serum concentration of Dipyridamole can be increased when it is combined with P-Nitrophenol.Approved
DocetaxelThe serum concentration of Docetaxel can be increased when it is combined with P-Nitrophenol.Approved, Investigational
DomperidoneThe serum concentration of Domperidone can be increased when it is combined with P-Nitrophenol.Approved, Investigational, Vet Approved
DoxorubicinThe serum concentration of Doxorubicin can be increased when it is combined with P-Nitrophenol.Approved, Investigational
EdoxabanThe serum concentration of Edoxaban can be increased when it is combined with P-Nitrophenol.Approved
ElbasvirThe serum concentration of Elbasvir can be increased when it is combined with P-Nitrophenol.Approved
EletriptanThe serum concentration of Eletriptan can be increased when it is combined with P-Nitrophenol.Approved, Investigational
EnasidenibThe serum concentration of Enasidenib can be increased when it is combined with P-Nitrophenol.Approved
EpinastineThe serum concentration of Epinastine can be increased when it is combined with P-Nitrophenol.Approved, Investigational
ErlotinibThe serum concentration of Erlotinib can be increased when it is combined with P-Nitrophenol.Approved, Investigational
ErythromycinThe serum concentration of Erythromycin can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
EstradiolThe serum concentration of Estradiol can be increased when it is combined with P-Nitrophenol.Approved, Investigational, Vet Approved
EstriolThe serum concentration of Estriol can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
EstroneThe serum concentration of Estrone can be increased when it is combined with P-Nitrophenol.Approved
Ethinyl EstradiolThe serum concentration of Ethinyl Estradiol can be increased when it is combined with P-Nitrophenol.Approved
EtoposideThe serum concentration of Etoposide can be increased when it is combined with P-Nitrophenol.Approved
EverolimusThe serum concentration of Everolimus can be increased when it is combined with P-Nitrophenol.Approved
EzetimibeThe serum concentration of Ezetimibe can be increased when it is combined with P-Nitrophenol.Approved
FesoterodineThe serum concentration of Fesoterodine can be increased when it is combined with P-Nitrophenol.Approved
FexofenadineThe serum concentration of Fexofenadine can be increased when it is combined with P-Nitrophenol.Approved
FidaxomicinThe serum concentration of Fidaxomicin can be increased when it is combined with P-Nitrophenol.Approved
Fluticasone furoateThe serum concentration of Fluticasone furoate can be increased when it is combined with P-Nitrophenol.Approved
GefitinibThe serum concentration of Gefitinib can be increased when it is combined with P-Nitrophenol.Approved, Investigational
GemcitabineThe serum concentration of Gemcitabine can be increased when it is combined with P-Nitrophenol.Approved
GlecaprevirThe serum concentration of Glecaprevir can be increased when it is combined with P-Nitrophenol.Approved
GrazoprevirThe serum concentration of Grazoprevir can be increased when it is combined with P-Nitrophenol.Approved
GrepafloxacinThe serum concentration of Grepafloxacin can be increased when it is combined with P-Nitrophenol.Withdrawn
HaloperidolThe serum concentration of Haloperidol can be increased when it is combined with P-Nitrophenol.Approved
HydrocortisoneThe serum concentration of Hydrocortisone can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
IbuprofenThe serum concentration of Ibuprofen can be increased when it is combined with P-Nitrophenol.Approved
IdelalisibThe serum concentration of Idelalisib can be increased when it is combined with P-Nitrophenol.Approved
ImatinibThe serum concentration of Imatinib can be increased when it is combined with P-Nitrophenol.Approved
ImipramineThe serum concentration of Imipramine can be increased when it is combined with P-Nitrophenol.Approved
IndacaterolThe serum concentration of Indacaterol can be increased when it is combined with P-Nitrophenol.Approved
IndinavirThe serum concentration of Indinavir can be increased when it is combined with P-Nitrophenol.Approved
IndomethacinThe serum concentration of Indomethacin can be increased when it is combined with P-Nitrophenol.Approved, Investigational
Inotuzumab ozogamicinThe serum concentration of Inotuzumab ozogamicin can be increased when it is combined with P-Nitrophenol.Approved
IrinotecanThe serum concentration of Irinotecan can be increased when it is combined with P-Nitrophenol.Approved, Investigational
IvermectinThe serum concentration of Ivermectin can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
KetazolamThe serum concentration of Ketazolam can be increased when it is combined with P-Nitrophenol.Approved
KetoconazoleThe serum concentration of Ketoconazole can be increased when it is combined with P-Nitrophenol.Approved, Investigational
LamivudineThe serum concentration of Lamivudine can be increased when it is combined with P-Nitrophenol.Approved, Investigational
LamotrigineThe serum concentration of Lamotrigine can be increased when it is combined with P-Nitrophenol.Approved, Investigational
LansoprazoleThe serum concentration of Lansoprazole can be increased when it is combined with P-Nitrophenol.Approved, Investigational
LedipasvirThe serum concentration of Ledipasvir can be increased when it is combined with P-Nitrophenol.Approved
LenalidomideThe serum concentration of Lenalidomide can be increased when it is combined with P-Nitrophenol.Approved
LenvatinibThe serum concentration of Lenvatinib can be increased when it is combined with P-Nitrophenol.Approved
LevetiracetamThe serum concentration of Levetiracetam can be increased when it is combined with P-Nitrophenol.Approved, Investigational
LevofloxacinThe serum concentration of Levofloxacin can be increased when it is combined with P-Nitrophenol.Approved, Investigational
LevomilnacipranThe serum concentration of Levomilnacipran can be increased when it is combined with P-Nitrophenol.Approved
LinagliptinThe serum concentration of Linagliptin can be increased when it is combined with P-Nitrophenol.Approved
LoperamideThe serum concentration of Loperamide can be increased when it is combined with P-Nitrophenol.Approved
LosartanThe serum concentration of Losartan can be increased when it is combined with P-Nitrophenol.Approved
MannitolThe serum concentration of Mannitol can be increased when it is combined with P-Nitrophenol.Approved, Investigational
MethotrexateThe serum concentration of Methotrexate can be increased when it is combined with P-Nitrophenol.Approved
MethylprednisoloneThe serum concentration of Methylprednisolone can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
MetoprololThe serum concentration of Metoprolol can be increased when it is combined with P-Nitrophenol.Approved, Investigational
MidazolamThe serum concentration of Midazolam can be increased when it is combined with P-Nitrophenol.Approved, Illicit
MirabegronThe serum concentration of Mirabegron can be increased when it is combined with P-Nitrophenol.Approved
MitoxantroneThe serum concentration of Mitoxantrone can be increased when it is combined with P-Nitrophenol.Approved, Investigational
MorphineThe serum concentration of Morphine can be increased when it is combined with P-Nitrophenol.Approved, Investigational
Mycophenolate mofetilThe serum concentration of Mycophenolate mofetil can be increased when it is combined with P-Nitrophenol.Approved, Investigational
NadololThe serum concentration of Nadolol can be increased when it is combined with P-Nitrophenol.Approved
NaloxegolThe serum concentration of Naloxegol can be increased when it is combined with P-Nitrophenol.Approved
NaloxoneThe serum concentration of Naloxone can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
NelfinavirThe serum concentration of Nelfinavir can be increased when it is combined with P-Nitrophenol.Approved
NicardipineThe serum concentration of Nicardipine can be increased when it is combined with P-Nitrophenol.Approved
NifedipineThe serum concentration of Nifedipine can be increased when it is combined with P-Nitrophenol.Approved
NilotinibThe serum concentration of Nilotinib can be increased when it is combined with P-Nitrophenol.Approved, Investigational
NintedanibThe serum concentration of Nintedanib can be increased when it is combined with P-Nitrophenol.Approved
NizatidineThe serum concentration of Nizatidine can be increased when it is combined with P-Nitrophenol.Approved
OdanacatibThe serum concentration of Odanacatib can be increased when it is combined with P-Nitrophenol.Investigational
OlanzapineThe serum concentration of Olanzapine can be increased when it is combined with P-Nitrophenol.Approved, Investigational
OmbitasvirThe serum concentration of Ombitasvir can be increased when it is combined with P-Nitrophenol.Approved
OsimertinibThe serum concentration of Osimertinib can be increased when it is combined with P-Nitrophenol.Approved
PaclitaxelThe serum concentration of Paclitaxel can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
PanobinostatThe serum concentration of Panobinostat can be increased when it is combined with P-Nitrophenol.Approved, Investigational
PazopanibThe serum concentration of Pazopanib can be increased when it is combined with P-Nitrophenol.Approved
PhenobarbitalThe serum concentration of Phenobarbital can be increased when it is combined with P-Nitrophenol.Approved
PhenytoinThe serum concentration of Phenytoin can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
PibrentasvirThe serum concentration of Pibrentasvir can be increased when it is combined with P-Nitrophenol.Approved
PitavastatinThe serum concentration of Pitavastatin can be increased when it is combined with P-Nitrophenol.Approved
PomalidomideThe serum concentration of Pomalidomide can be increased when it is combined with P-Nitrophenol.Approved
PonatinibThe serum concentration of Ponatinib can be increased when it is combined with P-Nitrophenol.Approved
PravastatinThe serum concentration of Pravastatin can be increased when it is combined with P-Nitrophenol.Approved
PrazosinThe serum concentration of Prazosin can be increased when it is combined with P-Nitrophenol.Approved
PrednisoloneThe serum concentration of Prednisolone can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
PrednisoneThe serum concentration of Prednisone can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
ProgesteroneThe serum concentration of Progesterone can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
PropranololThe serum concentration of Propranolol can be increased when it is combined with P-Nitrophenol.Approved, Investigational
PrucaloprideThe serum concentration of Prucalopride can be increased when it is combined with P-Nitrophenol.Approved
QuetiapineThe serum concentration of Quetiapine can be increased when it is combined with P-Nitrophenol.Approved
QuinidineThe serum concentration of Quinidine can be increased when it is combined with P-Nitrophenol.Approved
QuinineThe serum concentration of Quinine can be increased when it is combined with P-Nitrophenol.Approved
RanitidineThe serum concentration of Ranitidine can be increased when it is combined with P-Nitrophenol.Approved
RanolazineThe serum concentration of Ranolazine can be increased when it is combined with P-Nitrophenol.Approved, Investigational
ReserpineThe serum concentration of Reserpine can be increased when it is combined with P-Nitrophenol.Approved
RifampicinThe serum concentration of Rifampicin can be increased when it is combined with P-Nitrophenol.Approved
RifaximinThe serum concentration of Rifaximin can be increased when it is combined with P-Nitrophenol.Approved, Investigational
RisperidoneThe serum concentration of Risperidone can be increased when it is combined with P-Nitrophenol.Approved, Investigational
RitonavirThe serum concentration of Ritonavir can be increased when it is combined with P-Nitrophenol.Approved, Investigational
RivaroxabanThe serum concentration of Rivaroxaban can be increased when it is combined with P-Nitrophenol.Approved
RomidepsinThe serum concentration of Romidepsin can be increased when it is combined with P-Nitrophenol.Approved, Investigational
Salicylic acidThe serum concentration of Salicylic acid can be increased when it is combined with P-Nitrophenol.Approved, Vet Approved
SaquinavirThe serum concentration of Saquinavir can be increased when it is combined with P-Nitrophenol.Approved, Investigational
SelexipagThe serum concentration of Selexipag can be increased when it is combined with P-Nitrophenol.Approved
SilodosinThe serum concentration of Silodosin can be increased when it is combined with P-Nitrophenol.Approved
SimeprevirThe serum concentration of Simeprevir can be increased when it is combined with P-Nitrophenol.Approved
SitagliptinThe serum concentration of Sitagliptin can be increased when it is combined with P-Nitrophenol.Approved, Investigational
SofosbuvirThe serum concentration of Sofosbuvir can be increased when it is combined with P-Nitrophenol.Approved
SorafenibThe serum concentration of Sorafenib can be increased when it is combined with P-Nitrophenol.Approved, Investigational
SparfloxacinThe serum concentration of Sparfloxacin can be increased when it is combined with P-Nitrophenol.Approved
SphingosineThe serum concentration of Sphingosine can be increased when it is combined with P-Nitrophenol.Experimental
TacrolimusThe serum concentration of Tacrolimus can be increased when it is combined with P-Nitrophenol.Approved, Investigational
TamoxifenThe serum concentration of Tamoxifen can be increased when it is combined with P-Nitrophenol.Approved
Taurocholic AcidThe serum concentration of Taurocholic Acid can be increased when it is combined with P-Nitrophenol.Experimental
Technetium Tc-99m sestamibiThe serum concentration of Technetium Tc-99m sestamibi can be increased when it is combined with P-Nitrophenol.Approved
TelaprevirThe serum concentration of Telaprevir can be increased when it is combined with P-Nitrophenol.Withdrawn
TemsirolimusThe serum concentration of Temsirolimus can be increased when it is combined with P-Nitrophenol.Approved
TicagrelorThe serum concentration of Ticagrelor can be increased when it is combined with P-Nitrophenol.Approved
TimololThe serum concentration of Timolol can be increased when it is combined with P-Nitrophenol.Approved
TolvaptanThe serum concentration of Tolvaptan can be increased when it is combined with P-Nitrophenol.Approved
TopotecanThe serum concentration of Topotecan can be increased when it is combined with P-Nitrophenol.Approved, Investigational
ToremifeneThe serum concentration of Toremifene can be increased when it is combined with P-Nitrophenol.Approved, Investigational
Trastuzumab emtansineThe serum concentration of Trastuzumab emtansine can be increased when it is combined with P-Nitrophenol.Approved
UlipristalThe serum concentration of Ulipristal can be increased when it is combined with P-Nitrophenol.Approved
UmeclidiniumThe serum concentration of Umeclidinium can be increased when it is combined with P-Nitrophenol.Approved
VecuroniumThe serum concentration of Vecuronium can be increased when it is combined with P-Nitrophenol.Approved
VelpatasvirThe serum concentration of Velpatasvir can be increased when it is combined with P-Nitrophenol.Approved
VenetoclaxThe serum concentration of Venetoclax can be increased when it is combined with P-Nitrophenol.Approved
VenlafaxineThe serum concentration of Venlafaxine can be increased when it is combined with P-Nitrophenol.Approved
VerapamilThe serum concentration of Verapamil can be increased when it is combined with P-Nitrophenol.Approved
VinblastineThe serum concentration of Vinblastine can be increased when it is combined with P-Nitrophenol.Approved
VincristineThe serum concentration of Vincristine can be increased when it is combined with P-Nitrophenol.Approved, Investigational
VismodegibThe serum concentration of Vismodegib can be increased when it is combined with P-Nitrophenol.Approved
VoxilaprevirThe serum concentration of Voxilaprevir can be increased when it is combined with P-Nitrophenol.Approved
ZidovudineThe serum concentration of Zidovudine can be increased when it is combined with P-Nitrophenol.Approved
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB01232
KEGG Compound
C00870
PubChem Compound
980
PubChem Substance
46507119
ChemSpider
955
ChEBI
16836
ChEMBL
CHEMBL14130
Therapeutic Targets Database
DNC000371
HET
NPO
PDB Entries
1ls6 / 1vah / 1yek / 1z44 / 2d20 / 2i10 / 2wgz / 2zvp / 2zyv / 2zyw
show 35 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)113.8 °CPhysProp
boiling point (°C)279 °CPhysProp
water solubility1.16E+004 mg/L (at 20 °C)SCHWARZENBACH,RP ET AL (1988)
logP1.91HANSCH,C ET AL. (1995)
logS-0.74ADME Research, USCD
pKa7.15 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility3.6 mg/mLALOGPS
logP1.93ALOGPS
logP1.61ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.04ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.05 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.36 m3·mol-1ChemAxon
Polarizability12.18 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9864
Blood Brain Barrier+0.7201
Caco-2 permeable+0.5667
P-glycoprotein substrateNon-substrate0.8778
P-glycoprotein inhibitor INon-inhibitor0.8776
P-glycoprotein inhibitor IINon-inhibitor0.9865
Renal organic cation transporterNon-inhibitor0.8919
CYP450 2C9 substrateNon-substrate0.7621
CYP450 2D6 substrateNon-substrate0.8076
CYP450 3A4 substrateNon-substrate0.5179
CYP450 1A2 substrateInhibitor0.5893
CYP450 2C9 inhibitorNon-inhibitor0.8259
CYP450 2D6 inhibitorNon-inhibitor0.952
CYP450 2C19 inhibitorNon-inhibitor0.8826
CYP450 3A4 inhibitorNon-inhibitor0.8723
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.812
Ames testNon AMES toxic0.7376
CarcinogenicityNon-carcinogens0.5316
BiodegradationNot ready biodegradable0.7261
Rat acute toxicity2.7067 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6671
hERG inhibition (predictor II)Non-inhibitor0.9204
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-00kr-9200000000-6a367c2627bf30cad163
GC-MS Spectrum - EI-BGC-MSsplash10-00or-9500000000-a23a22fc322241325904
GC-MS Spectrum - EI-BGC-MSsplash10-000i-9400000000-670d24ff2b2b121a7ab8
GC-MS Spectrum - EI-BGC-MSsplash10-000i-9400000000-b5aea5436a88b29179e9
GC-MS Spectrum - EI-BGC-MSsplash10-05n0-9300000000-f284a324180bf4d7ffc2
GC-MS Spectrum - EI-BGC-MSsplash10-0006-2009127011-85632179856636169d28
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0f6t-1900000000-70af7d7902cd35a26f29
Mass Spectrum (Electron Ionization)MSsplash10-00kr-9300000000-d76f14df8da868057d44
MS/MS Spectrum - Quattro_QQQ 10V, N/ALC-MS/MSsplash10-00dl-0900000000-653240f82298b3880e70
MS/MS Spectrum - Quattro_QQQ 25V, N/ALC-MS/MSsplash10-014l-9100000000-1dd6a69ee33aeb4207a3
MS/MS Spectrum - Quattro_QQQ 40V, N/ALC-MS/MSsplash10-014r-9000000000-397a0913b382e58ae418
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-00kr-9200000000-039471e02c3307757a0c
MS/MS Spectrum - EI-B (HITACHI RMU-6M) , PositiveLC-MS/MSsplash10-00or-9500000000-a23a22fc322241325904
MS/MS Spectrum - EI-B (Unknown) , PositiveLC-MS/MSsplash10-000i-9400000000-12717928037244536b6b
MS/MS Spectrum - EI-B (HITACHI M-60) , PositiveLC-MS/MSsplash10-000i-9400000000-f133ed564f0a12bd3871
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-05n0-9300000000-d39a8dbf21962717a2ee
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0002-9200000000-bff0a2a3c15629cc6ec2
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-052r-0900000000-1279a141e229fec8dbd4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-052r-0900000000-1279a141e229fec8dbd4
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0002-9200000000-bff0a2a3c15629cc6ec2
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Nitrophenols
Direct Parent
Nitrophenols
Alternative Parents
Nitrobenzenes / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Nitrophenol / Nitrobenzene / Nitroaromatic compound / 1-hydroxy-2-unsubstituted benzenoid / Monocyclic benzene moiety / C-nitro compound / Organic nitro compound / Organic oxoazanium / Allyl-type 1,3-dipolar organic compound / Propargyl-type 1,3-dipolar organic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
mononitrophenol (CHEBI:16836)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Sulfotransferase activity
Specific Function
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of catecholamines, phenolic drugs and neurotransmitters. Has also estroge...
Gene Name
SULT1A1
Uniprot ID
P50225
Uniprot Name
Sulfotransferase 1A1
Molecular Weight
34165.13 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Alpha-amylase activity
Gene Name
AMY2B
Uniprot ID
P19961
Uniprot Name
Alpha-amylase 2B
Molecular Weight
57709.49 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Transporters

Kind
Protein
Organism
Human
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Xenobiotic-transporting atpase activity
Specific Function
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells.
Gene Name
ABCB1
Uniprot ID
P08183
Uniprot Name
Multidrug resistance protein 1
Molecular Weight
141477.255 Da
References
  1. Wang E, Lew K, Barecki M, Casciano CN, Clement RP, Johnson WW: Quantitative distinctions of active site molecular recognition by P-glycoprotein and cytochrome P450 3A4. Chem Res Toxicol. 2001 Dec;14(12):1596-603. [PubMed:11743742]

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:34