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Identification
Name4,4'-PROPANE-2,2-DIYLDIPHENOL
Accession NumberDB06973
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 228.2863
Monoisotopic: 228.115029756
Chemical FormulaC15H16O2
InChI KeyIISBACLAFKSPIT-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassDiphenylmethanes
Direct parentDiphenylmethanes
Alternative parentsCumenes; Phenols and Derivatives; Polyols; Enols; Polyamines
Substituentscumene; phenol derivative; polyol; enol; polyamine
Classification descriptionThis compound belongs to the diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Inhibitor 0.7061
CYP450 2D6 substrate Non-inhibitor 0.9305
CYP450 2C19 substrate Non-inhibitor 0.5944
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.65e-02 g/lALOGPS
logP3.81ALOGPS
logP4.04ChemAxon
logS-3.4ALOGPS
pKa (strongest acidic)9.78ChemAxon
pKa (strongest basic)-5.5ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count2ChemAxon
polar surface area40.46ChemAxon
rotatable bond count2ChemAxon
refractivity79.28ChemAxon
polarizability25.41ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6623
PubChem Substance99443444
ChemSpider6371
ChEBI33216
ChEMBL
HET2OH
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Estrogen-related receptor gamma

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Estrogen-related receptor gamma P62508 Details

References:

  1. 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. Pubmed

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Drug created on September 15, 2010 15:18 / Updated on September 16, 2013 18:05