Identification
- Generic Name
- Bisphenol A
- DrugBank Accession Number
- DB06973
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Bisphenol A (DB06973)
- Weight
- Average: 228.2863
Monoisotopic: 228.115029756 - Chemical Formula
- C15H16O2
- Synonyms
- 4,4'-Bisphenol A
- 4,4'-Isopropylidenediphenol
- Bisphenol-A
- BPA
- Dianin's compound
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UEstrogen-related receptor gamma Not Available Humans - 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Bisphenols
- Alternative Parents
- Phenylpropanes / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Bisphenol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Phenol / Phenylpropane
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- bisphenol (CHEBI:33216) / Bisphenols (C13624)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- MLT3645I99
- CAS number
- 80-05-7
- InChI Key
- IISBACLAFKSPIT-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
- IUPAC Name
- 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
- SMILES
- CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0032133
- KEGG Compound
- C13624
- PubChem Compound
- 6623
- PubChem Substance
- 99443444
- ChemSpider
- 6371
- BindingDB
- 29608
- 1433347
- ChEBI
- 33216
- ChEMBL
- CHEMBL418971
- ZINC
- ZINC000000056434
- PDBe Ligand
- 2OH
- Wikipedia
- Bisphenol_A
- PDB Entries
- 2e2r / 2p7g / 3uu7 / 5it1 / 6i63 / 6lit
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 0.0865 mg/mL ALOGPS logP 3.81 ALOGPS logP 4.04 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 9.78 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 79.28 m3·mol-1 Chemaxon Polarizability 25.41 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 + 0.9957 Blood Brain Barrier + 0.6925 Caco-2 permeable + 0.8784 P-glycoprotein substrate Non-substrate 0.5494 P-glycoprotein inhibitor I Non-inhibitor 0.9048 P-glycoprotein inhibitor II Non-inhibitor 0.949 Renal organic cation transporter Non-inhibitor 0.8643 CYP450 2C9 substrate Non-substrate 0.7553 CYP450 2D6 substrate Non-substrate 0.8379 CYP450 3A4 substrate Substrate 0.5162 CYP450 1A2 substrate Inhibitor 0.5276 CYP450 2C9 inhibitor Inhibitor 0.7061 CYP450 2D6 inhibitor Non-inhibitor 0.9305 CYP450 2C19 inhibitor Non-inhibitor 0.5944 CYP450 3A4 inhibitor Non-inhibitor 0.8309 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5417 Ames test Non AMES toxic 0.9729 Carcinogenicity Non-carcinogens 0.6607 Biodegradation Not ready biodegradable 0.9717 Rat acute toxicity 1.8158 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9619 hERG inhibition (predictor II) Non-inhibitor 0.8543
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.3028864 predictedDarkChem Lite v0.1.0 [M-H]- 163.5584864 predictedDarkChem Lite v0.1.0 [M-H]- 163.9315864 predictedDarkChem Lite v0.1.0 [M-H]- 158.35127 predictedDeepCCS 1.0 (2019) [M+H]+ 163.5219864 predictedDarkChem Lite v0.1.0 [M+H]+ 164.9955864 predictedDarkChem Lite v0.1.0 [M+H]+ 164.7655864 predictedDarkChem Lite v0.1.0 [M+H]+ 160.70927 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.1637864 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.9606864 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.8345864 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.80243 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Orphan receptor that acts as transcription activator in the absence of bound ligand. Binds specifically to an estrogen response element and activates reporter genes controlled by estrogen response ...
- Gene Name
- ESRRG
- Uniprot ID
- P62508
- Uniprot Name
- Estrogen-related receptor gamma
- Molecular Weight
- 51305.485 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 21:18 / Updated at June 12, 2020 16:52