Identification

Generic Name
2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
DrugBank Accession Number
DB08181
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 256.2567
Monoisotopic: 256.08479226
Chemical Formula
C14H12N2O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UStreptavidinNot AvailableStreptomyces avidinii
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

Adverse Effects
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azobenzenes
Sub Class
Not Available
Direct Parent
Azobenzenes
Alternative Parents
Benzoic acids / Ortho cresols / Benzoyl derivatives / Toluenes / 1-hydroxy-2-unsubstituted benzenoids / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds
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Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Azo compound / Azobenzene / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative
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Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SBSCJWJICRGLIV-FOCLMDBBSA-N
InChI
InChI=1S/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+
IUPAC Name
2-[(1E)-2-(4-hydroxy-3-methylphenyl)diazen-1-yl]benzoic acid
SMILES
CC1=CC(=CC=C1O)\N=N\C1=CC=CC=C1C(O)=O

References

General References
Not Available
PubChem Compound
5326798
PubChem Substance
99444652
ChemSpider
21395403
ZINC
ZINC000006522023
PDBe Ligand
MHB
PDB Entries
1srg

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0592 mg/mLALOGPS
logP3.79ALOGPS
logP4.25Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.36Chemaxon
pKa (Strongest Basic)0.34Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.25 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity74.66 m3·mol-1Chemaxon
Polarizability26.43 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9893
Blood Brain Barrier-0.5189
Caco-2 permeable+0.5846
P-glycoprotein substrateNon-substrate0.7373
P-glycoprotein inhibitor INon-inhibitor0.7516
P-glycoprotein inhibitor IINon-inhibitor0.9539
Renal organic cation transporterNon-inhibitor0.8606
CYP450 2C9 substrateNon-substrate0.6853
CYP450 2D6 substrateNon-substrate0.8257
CYP450 3A4 substrateNon-substrate0.63
CYP450 1A2 substrateInhibitor0.64
CYP450 2C9 inhibitorInhibitor0.6492
CYP450 2D6 inhibitorNon-inhibitor0.9154
CYP450 2C19 inhibitorNon-inhibitor0.7092
CYP450 3A4 inhibitorNon-inhibitor0.7315
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6236
Ames testNon AMES toxic0.524
CarcinogenicityCarcinogens 0.5059
BiodegradationNot ready biodegradable0.9539
Rat acute toxicity1.9779 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9368
hERG inhibition (predictor II)Non-inhibitor0.9142
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
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

Targets

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Kind
Protein
Organism
Streptomyces avidinii
Pharmacological action
Unknown
General Function
Not Available
Specific Function
The biological function of streptavidin is not known. Forms a strong non-covalent specific complex with biotin (one molecule of biotin per subunit of streptavidin).
Gene Name
Not Available
Uniprot ID
P22629
Uniprot Name
Streptavidin
Molecular Weight
18833.61 Da
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. [Article]

Drug created at September 15, 2010 21:29 / Updated at June 12, 2020 16:52