Identification
- Generic Name
- Bisphenol Z
- DrugBank Accession Number
- DB07485
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Bisphenol Z (DB07485)
- Weight
- Average: 268.3502
Monoisotopic: 268.146329884 - Chemical Formula
- C18H20O2
- Synonyms
- 4,4'-cyclohexane-1,1-diyldiphenol
- 4,4'-cyclohexylidenebisphenol
- Antigene W
- Bis-Z
- External IDs
- NSC-29881
- NSC-50761
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 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.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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Diphenylmethanes
- Alternative Parents
- Cyclohexylphenols / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Cyclohexylphenol / Diphenylmethane / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Phenol
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 64ZF6464QY
- CAS number
- 843-55-0
- InChI Key
- SDDLEVPIDBLVHC-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2
- IUPAC Name
- 4-[1-(4-hydroxyphenyl)cyclohexyl]phenol
- SMILES
- OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 232446
- PubChem Substance
- 99443956
- ChemSpider
- 202599
- ChEMBL
- CHEMBL1231453
- ZINC
- ZINC000000225610
- PDBe Ligand
- BPZ
- Wikipedia
- Bisphenol_Z
- PDB Entries
- 2zkc
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 0.0141 mg/mL ALOGPS logP 4.77 ALOGPS logP 4.91 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 9.76 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 91.28 m3·mol-1 Chemaxon Polarizability 30.37 Å3 Chemaxon Number of Rings 3 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 + 0.9969 Blood Brain Barrier + 0.7714 Caco-2 permeable + 0.7958 P-glycoprotein substrate Non-substrate 0.6127 P-glycoprotein inhibitor I Non-inhibitor 0.9513 P-glycoprotein inhibitor II Non-inhibitor 0.6183 Renal organic cation transporter Non-inhibitor 0.7926 CYP450 2C9 substrate Non-substrate 0.7885 CYP450 2D6 substrate Non-substrate 0.8817 CYP450 3A4 substrate Non-substrate 0.5738 CYP450 1A2 substrate Non-inhibitor 0.7999 CYP450 2C9 inhibitor Inhibitor 0.6389 CYP450 2D6 inhibitor Non-inhibitor 0.9526 CYP450 2C19 inhibitor Non-inhibitor 0.7021 CYP450 3A4 inhibitor Non-inhibitor 0.7707 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5212 Ames test Non AMES toxic 0.919 Carcinogenicity Non-carcinogens 0.7734 Biodegradation Not ready biodegradable 0.971 Rat acute toxicity 1.8366 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8574 hERG inhibition (predictor II) Non-inhibitor 0.7464
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
- 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 21:22 / Updated at June 12, 2020 16:52