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Identification
- Generic Name
- 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
- DrugBank Accession Number
- DB08181
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID (DB08181)
- Weight
- Average: 256.2567
Monoisotopic: 256.08479226 - Chemical Formula
- C14H12N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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. View sample adverse effects data in our new Data Library!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 / 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 show 3 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 14 more
- 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
- External Links
- PubChem Compound
- 5326798
- PubChem Substance
- 99444652
- ChemSpider
- 21395403
- ZINC
- ZINC000006522023
- PDBe Ligand
- MHB
- PDB Entries
- 1srg
Clinical Trials
- Clinical Trials
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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 0.0592 mg/mL ALOGPS logP 3.79 ALOGPS logP 4.25 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.36 Chemaxon pKa (Strongest Basic) 0.34 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 74.66 m3·mol-1 Chemaxon Polarizability 26.43 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 + 0.9893 Blood Brain Barrier - 0.5189 Caco-2 permeable + 0.5846 P-glycoprotein substrate Non-substrate 0.7373 P-glycoprotein inhibitor I Non-inhibitor 0.7516 P-glycoprotein inhibitor II Non-inhibitor 0.9539 Renal organic cation transporter Non-inhibitor 0.8606 CYP450 2C9 substrate Non-substrate 0.6853 CYP450 2D6 substrate Non-substrate 0.8257 CYP450 3A4 substrate Non-substrate 0.63 CYP450 1A2 substrate Inhibitor 0.64 CYP450 2C9 inhibitor Inhibitor 0.6492 CYP450 2D6 inhibitor Non-inhibitor 0.9154 CYP450 2C19 inhibitor Non-inhibitor 0.7092 CYP450 3A4 inhibitor Non-inhibitor 0.7315 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6236 Ames test Non AMES toxic 0.524 Carcinogenicity Carcinogens 0.5059 Biodegradation Not ready biodegradable 0.9539 Rat acute toxicity 1.9779 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9368 hERG inhibition (predictor II) Non-inhibitor 0.9142
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-0960000000-cacf010931aefa894279 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0090000000-651a7fab3fa9a0ade8ec Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0390000000-ba2451b1181eff156b40 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0390000000-498ad8949202fc692ebd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-08gi-0970000000-4cf1a08a4ab478684426 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6s-3940000000-8e5240190e0561ac8388 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1900000000-3352f566e217655a031f 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]- 159.57582 predictedDeepCCS 1.0 (2019) [M+H]+ 161.97139 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.958 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Streptomyces avidinii
- Pharmacological action
- Unknown
- General 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).
- Specific Function
- biotin binding
- 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 21:29 / Updated at June 12, 2020 16:52