4-Nitrocatechol

Identification

Generic Name: 4-Nitrocatechol
DrugBank Accession Number: DB03407
Background: Not Available
Type: Small Molecule
Groups: Experimental
Structure: 3D
MOL SDF 3D-SDF PDB SMILES InChI

Similar Structures
Structure for 4-Nitrocatechol (DB03407)
Synonyms: Not Available

Pharmacology

Indication: Not Available
Reduce drug development failure rates
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Pharmacodynamics: Not Available
Mechanism of action: Not Available
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
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Toxicity: Not Available
Pathways: Not Available
Pharmacogenomic Effects/ADRs: Not Available

Interactions

Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: SW60NG75EN
CAS number: 3316-09-4
InChI Key: XJNPNXSISMKQEX-UHFFFAOYSA-N
InChI: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
IUPAC Name: 4-nitrobenzene-1,2-diol
SMILES: OC1=CC=C(C=C1O)[N+]([O-])=O

References

General References

Not Available

External Links

Human Metabolome Database: HMDB0002916
KEGG Compound: C02235
PubChem Compound: 3505109
PubChem Substance: 46507363
ChemSpider: 2745027
ChEBI: 16318
ChEMBL: CHEMBL42423
ZINC: ZINC000034800312
PDBe Ligand: 4NC

PDB Entries

1eoc / 1no3 / 2buu / 2buz / 3lxv / 3ojk / 3vsi / 4ghe / 4ghf / 4ghh …

show 11 more

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Property	Value	Source
melting point (°C)	174-176 °C	PhysProp
logP	1.66	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
Water Solubility	7.76 mg/mL	ALOGPS
logP	1.26	ALOGPS
logP	1.31	Chemaxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	7.18	Chemaxon
pKa (Strongest Basic)	-6.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	83.6 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	36.34 m³·mol^-1	Chemaxon
Polarizability	13.12 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.7727
Blood Brain Barrier	-	0.7894
Caco-2 permeable	-	0.5138
P-glycoprotein substrate	Non-substrate	0.8146
P-glycoprotein inhibitor I	Non-inhibitor	0.8139
P-glycoprotein inhibitor II	Non-inhibitor	0.9912
Renal organic cation transporter	Non-inhibitor	0.9325
CYP450 2C9 substrate	Non-substrate	0.7829
CYP450 2D6 substrate	Non-substrate	0.8455
CYP450 3A4 substrate	Non-substrate	0.5104
CYP450 1A2 substrate	Non-inhibitor	0.8764
CYP450 2C9 inhibitor	Inhibitor	0.694
CYP450 2D6 inhibitor	Non-inhibitor	0.9372
CYP450 2C19 inhibitor	Non-inhibitor	0.8907
CYP450 3A4 inhibitor	Non-inhibitor	0.8514
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.8
Ames test	Non AMES toxic	0.5344
Carcinogenicity	Non-carcinogens	0.6818
Biodegradation	Not ready biodegradable	0.7337
Rat acute toxicity	2.3991 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.7996
hERG inhibition (predictor II)	Non-inhibitor	0.8547

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-4900000000-02b39e2d157c3829375f
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-001s-1950000000-faaf15fd1ec113f2b54e
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	131.9558266	predicted	DarkChem Lite v0.1.0
[M-H]-	132.0226266	predicted	DarkChem Lite v0.1.0
[M-H]-	128.65047	predicted	DeepCCS 1.0 (2019)
[M+H]+	133.6785266	predicted	DarkChem Lite v0.1.0
[M+H]+	134.5153266	predicted	DarkChem Lite v0.1.0
[M+H]+	131.95293	predicted	DeepCCS 1.0 (2019)
[M+Na]+	132.1591266	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.3147266	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.6034	predicted	DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52