Identification
- Generic Name
- 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID
- DrugBank Accession Number
- DB07880
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID (DB07880)
- Weight
- Average: 242.2301
Monoisotopic: 242.069142196 - Chemical Formula
- C13H10N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UStreptavidin Not Available Streptomyces 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PDB Entries
- 1sre
Clinical Trials
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
Property Value Source Water Solubility 0.0841 mg/mL ALOGPS logP 3.67 ALOGPS logP 3.73 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 3.36 Chemaxon pKa (Strongest Basic) 0.25 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 82.25 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.61 m3·mol-1 Chemaxon Polarizability 24.4 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9813 Blood Brain Barrier + 0.5646 Caco-2 permeable + 0.5587 P-glycoprotein substrate Non-substrate 0.7977 P-glycoprotein inhibitor I Non-inhibitor 0.7746 P-glycoprotein inhibitor II Non-inhibitor 0.9551 Renal organic cation transporter Non-inhibitor 0.8537 CYP450 2C9 substrate Non-substrate 0.7568 CYP450 2D6 substrate Non-substrate 0.8446 CYP450 3A4 substrate Non-substrate 0.6675 CYP450 1A2 substrate Inhibitor 0.5603 CYP450 2C9 inhibitor Inhibitor 0.5439 CYP450 2D6 inhibitor Non-inhibitor 0.902 CYP450 2C19 inhibitor Non-inhibitor 0.727 CYP450 3A4 inhibitor Non-inhibitor 0.8305 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7154 Ames test Non AMES toxic 0.5458 Carcinogenicity Non-carcinogens 0.5361 Biodegradation Not ready biodegradable 0.9247 Rat acute toxicity 1.9446 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9423 hERG inhibition (predictor II) Non-inhibitor 0.9197
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not 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
- 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