Identification
- Generic Name
- 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
- DrugBank Accession Number
- DB08216
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID (DB08216)
- Weight
- Average: 298.3364
Monoisotopic: 298.131742452 - Chemical Formula
- C17H18N2O3
- 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
- Phenylpropanes / 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 show 2 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 13 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
- RLAQYNIYEMUFPA-VHEBQXMUSA-N
- InChI
- InChI=1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+
- IUPAC Name
- 2-[(1E)-2-(3-tert-butyl-4-hydroxyphenyl)diazen-1-yl]benzoic acid
- SMILES
- CC(C)(C)C1=CC(=CC=C1O)\N=N\C1=CC=CC=C1C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323420
- PubChem Substance
- 99444687
- ChemSpider
- 22377715
- ZINC
- ZINC000038187964
- PDBe Ligand
- MTB
- PDB Entries
- 1srf
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 0.00827 mg/mL ALOGPS logP 5.12 ALOGPS logP 5.28 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.36 Chemaxon pKa (Strongest Basic) 0.29 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 4 Chemaxon Refractivity 88.28 m3·mol-1 Chemaxon Polarizability 32.07 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9855 Blood Brain Barrier - 0.6568 Caco-2 permeable + 0.5866 P-glycoprotein substrate Non-substrate 0.6449 P-glycoprotein inhibitor I Non-inhibitor 0.5971 P-glycoprotein inhibitor II Non-inhibitor 0.9041 Renal organic cation transporter Non-inhibitor 0.8926 CYP450 2C9 substrate Non-substrate 0.7189 CYP450 2D6 substrate Non-substrate 0.8018 CYP450 3A4 substrate Substrate 0.5396 CYP450 1A2 substrate Inhibitor 0.5174 CYP450 2C9 inhibitor Inhibitor 0.6784 CYP450 2D6 inhibitor Non-inhibitor 0.8716 CYP450 2C19 inhibitor Inhibitor 0.5234 CYP450 3A4 inhibitor Non-inhibitor 0.5924 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5405 Ames test Non AMES toxic 0.8103 Carcinogenicity Carcinogens 0.615 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4462 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9825 hERG inhibition (predictor II) Non-inhibitor 0.9159
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 21:29 / Updated at June 12, 2020 16:52