4,4'-PROPANE-2,2-DIYLDIPHENOL

Identification

Name
4,4'-PROPANE-2,2-DIYLDIPHENOL
Accession Number
DB06973
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
MLT3645I99
CAS number
Not Available
Weight
Average: 228.2863
Monoisotopic: 228.115029756
Chemical Formula
C15H16O2
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEstrogen-related receptor gammaNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0032133
KEGG Compound
C13624
PubChem Compound
6623
PubChem Substance
99443444
ChemSpider
6371
BindingDB
29608
ChEBI
33216
ChEMBL
CHEMBL418971
HET
2OH
PDB Entries
2e2r / 2p7g / 3uu7 / 5it1

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0865 mg/mLALOGPS
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 Area40.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.28 m3·mol-1ChemAxon
Polarizability25.41 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9957
Blood Brain Barrier+0.6925
Caco-2 permeable+0.8784
P-glycoprotein substrateNon-substrate0.5494
P-glycoprotein inhibitor INon-inhibitor0.9048
P-glycoprotein inhibitor IINon-inhibitor0.949
Renal organic cation transporterNon-inhibitor0.8643
CYP450 2C9 substrateNon-substrate0.7553
CYP450 2D6 substrateNon-substrate0.8379
CYP450 3A4 substrateSubstrate0.5162
CYP450 1A2 substrateInhibitor0.5276
CYP450 2C9 inhibitorInhibitor0.7061
CYP450 2D6 inhibitorNon-inhibitor0.9305
CYP450 2C19 inhibitorNon-inhibitor0.5944
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5417
Ames testNon AMES toxic0.9729
CarcinogenicityNon-carcinogens0.6607
BiodegradationNot ready biodegradable0.9717
Rat acute toxicity1.8158 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9619
hERG inhibition (predictor II)Non-inhibitor0.8543
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-03di-2290000000-5a53b16778a578ff5d0d
Mass Spectrum (Electron Ionization)MSsplash10-03di-3590000000-0cd99fd08fc2fad698f3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0zfs-4960000000-b4ebb7f1ff08fbb41adb
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-004i-1090000000-80a2709d727e93053cd1
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-004i-0090000000-c33246c7d9d8b300c90c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-004i-0090000000-e5f7d4cb43ef56a85056
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0532-9340000000-c3298310f84ad87b1310
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000t-9000000000-75784b9156574d6f1762
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4j-1900000000-1316f0a328865698ba14
1H NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Bisphenol / Phenylpropane / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
bisphenol (CHEBI:33216) / Bisphenols (C13624)

Targets

Kind
Protein
Organism
Human
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
  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:10592235]

Drug created on September 15, 2010 15:18 / Updated on November 02, 2018 06:25