You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name4-Nitrophenyl Phosphate
Accession NumberDB04214  (EXPT00223)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
Categories
CAS number330-13-2
WeightAverage: 219.0887
Monoisotopic: 218.993273441
Chemical FormulaC6H6NO6P
InChI KeyXZKIHKMTEMTJQX-UHFFFAOYSA-N
InChI
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
IUPAC Name
(4-nitrophenoxy)phosphonic acid
SMILES
OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parentNitrophenols and Derivatives
Alternative parentsNitrobenzenes; Organophosphate Esters; Organic Phosphoric Acids; Nitro Compounds; Nitronic Acids; Organic Oxoazanium Compounds; Polyamines
Substituentsphosphoric acid ester; organic phosphate; nitronic acid; nitro compound; polyamine; organic oxoazanium; organonitrogen compound; amine
Classification descriptionThis compound belongs to the nitrophenols and derivatives. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both an hydroxyl group and a nitro group on two different ring carbon atoms.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.7127
Blood Brain Barrier + 0.7809
Caco-2 permeable - 0.5671
P-glycoprotein substrate Non-substrate 0.811
P-glycoprotein inhibitor I Non-inhibitor 0.7239
P-glycoprotein inhibitor II Non-inhibitor 0.9553
Renal organic cation transporter Non-inhibitor 0.9131
CYP450 2C9 substrate Non-substrate 0.7622
CYP450 2D6 substrate Non-substrate 0.7707
CYP450 3A4 substrate Non-substrate 0.5
CYP450 1A2 substrate Non-inhibitor 0.8552
CYP450 2C9 substrate Non-inhibitor 0.8834
CYP450 2D6 substrate Non-inhibitor 0.9264
CYP450 2C19 substrate Non-inhibitor 0.8654
CYP450 3A4 substrate Non-inhibitor 0.8862
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8805
Ames test AMES toxic 0.7396
Carcinogenicity Non-carcinogens 0.5356
Biodegradation Not ready biodegradable 0.8542
Rat acute toxicity 3.2524 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.6027
hERG inhibition (predictor II) Non-inhibitor 0.8473
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.03ALOGPS
logP0.5ALOGPS
logP0.96ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.58 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.24 m3·mol-1ChemAxon
Polarizability16.57 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC03360
PubChem Compound378
PubChem Substance46506564
ChemSpider369
BindingDB24514
ChEBI17440
ChEMBL
HET4NP
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Low molecular weight phosphotyrosine protein phosphatase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Low molecular weight phosphotyrosine protein phosphatase P24666 Details

References:

  1. 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

2. Dual specificity protein phosphatase 23

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Dual specificity protein phosphatase 23 Q9BVJ7 Details

References:

  1. 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

Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23