Identification
- Generic Name
- p-Cumylphenol
- DrugBank Accession Number
- DB06902
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for p-Cumylphenol (DB06902)
- Weight
- Average: 212.2869
Monoisotopic: 212.120115134 - Chemical Formula
- C15H16O
- Synonyms
- 4-(alpha,alpha-Dimethylbenzyl)phenol
- 4-Cumylphenol
- External IDs
- NSC-6237
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
- Phenylpropanes / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Diphenylmethane / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Phenol / Phenylpropane
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- diarylmethane (CHEBI:35092)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2RLA3OL3QT
- CAS number
- 599-64-4
- InChI Key
- QBDSZLJBMIMQRS-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
- IUPAC Name
- 4-(2-phenylpropan-2-yl)phenol
- SMILES
- CC(C)(C1=CC=CC=C1)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C14258
- PubChem Compound
- 11742
- PubChem Substance
- 99443373
- ChemSpider
- 11249
- BindingDB
- 29609
- ChEBI
- 35092
- ChEMBL
- CHEMBL194805
- ZINC
- ZINC000001085204
- PDBe Ligand
- 1OH
- PDB Entries
- 2zas
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 0.0209 mg/mL ALOGPS logP 4.7 ALOGPS logP 4.35 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 10.08 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 77.29 m3·mol-1 Chemaxon Polarizability 24.43 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9958 Blood Brain Barrier + 0.923 Caco-2 permeable + 0.8813 P-glycoprotein substrate Non-substrate 0.5995 P-glycoprotein inhibitor I Non-inhibitor 0.889 P-glycoprotein inhibitor II Non-inhibitor 0.9677 Renal organic cation transporter Non-inhibitor 0.8489 CYP450 2C9 substrate Non-substrate 0.7222 CYP450 2D6 substrate Non-substrate 0.8092 CYP450 3A4 substrate Substrate 0.5092 CYP450 1A2 substrate Inhibitor 0.7269 CYP450 2C9 inhibitor Inhibitor 0.5837 CYP450 2D6 inhibitor Non-inhibitor 0.9427 CYP450 2C19 inhibitor Non-inhibitor 0.5984 CYP450 3A4 inhibitor Non-inhibitor 0.8502 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6795 Ames test Non AMES toxic 0.9718 Carcinogenicity Non-carcinogens 0.681 Biodegradation Not ready biodegradable 0.9661 Rat acute toxicity 1.9235 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9534 hERG inhibition (predictor II) Non-inhibitor 0.8625
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 21:17 / Updated at June 12, 2020 16:52