NAV

2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID

Identification

Generic Name
2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID
DrugBank Accession Number
DB07880
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 242.2301
Monoisotopic: 242.069142196
Chemical Formula
C13H10N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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 / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds / Organic oxides
show 1 more
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
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
azo compound, monocarboxylic acid, phenols (CHEBI:64341)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DWQOTEPNRWVUDA-CCEZHUSRSA-N
InChI
InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+
IUPAC Name
2-[(1E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid
SMILES
OC(=O)C1=CC=CC=C1\N=N\C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
5357439
PubChem Substance
99444351
ChemSpider
10644751
ChEBI
64341
ZINC
ZINC000003861151
PDBe Ligand
HAB
PDB Entries
1sre

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 Solubility0.0841 mg/mLALOGPS
logP3.67ALOGPS
logP3.73Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.36Chemaxon
pKa (Strongest Basic)0.25Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.25 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity69.61 m3·mol-1Chemaxon
Polarizability24.4 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9813
Blood Brain Barrier+0.5646
Caco-2 permeable+0.5587
P-glycoprotein substrateNon-substrate0.7977
P-glycoprotein inhibitor INon-inhibitor0.7746
P-glycoprotein inhibitor IINon-inhibitor0.9551
Renal organic cation transporterNon-inhibitor0.8537
CYP450 2C9 substrateNon-substrate0.7568
CYP450 2D6 substrateNon-substrate0.8446
CYP450 3A4 substrateNon-substrate0.6675
CYP450 1A2 substrateInhibitor0.5603
CYP450 2C9 inhibitorInhibitor0.5439
CYP450 2D6 inhibitorNon-inhibitor0.902
CYP450 2C19 inhibitorNon-inhibitor0.727
CYP450 3A4 inhibitorNon-inhibitor0.8305
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7154
Ames testNon AMES toxic0.5458
CarcinogenicityNon-carcinogens0.5361
BiodegradationNot ready biodegradable0.9247
Rat acute toxicity1.9446 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9423
hERG inhibition (predictor II)Non-inhibitor0.9197
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-MSsplash10-0002-4970000000-05dd56ed4df0e48723af
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-be7f74f37fba239493b9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0910000000-48a61c4bcb1f50628f3b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-90ac7267a1e0138e858c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-5900000000-3c2955bb704c366732b6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2910000000-60e27b7b25d864804d1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-1900000000-0098bbee03edc2b5c022
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.07095
predicted
DeepCCS 1.0 (2019)
[M+H]+159.4665
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.37906
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Streptavidin
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 21:26 / Updated at June 12, 2020 16:52