4,4'-cyclohexane-1,1-diyldiphenol

Identification

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Name
4,4'-cyclohexane-1,1-diyldiphenol
Accession Number
DB07485
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-29881 / NSC-50761
Categories
Not Available
UNII
64ZF6464QY
CAS number
Not Available
Weight
Average: 268.3502
Monoisotopic: 268.146329884
Chemical Formula
C18H20O2
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEstrogen-related receptor gammaNot AvailableHumans
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
PubChem Compound
232446
PubChem Substance
99443956
ChemSpider
202599
ChEMBL
CHEMBL1231453
HET
BPZ
PDB Entries
2zkc

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 Solubility0.0141 mg/mLALOGPS
logP4.77ALOGPS
logP4.91ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.28 m3·mol-1ChemAxon
Polarizability30.36 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9969
Blood Brain Barrier+0.7714
Caco-2 permeable+0.7958
P-glycoprotein substrateNon-substrate0.6127
P-glycoprotein inhibitor INon-inhibitor0.9513
P-glycoprotein inhibitor IINon-inhibitor0.6183
Renal organic cation transporterNon-inhibitor0.7926
CYP450 2C9 substrateNon-substrate0.7885
CYP450 2D6 substrateNon-substrate0.8817
CYP450 3A4 substrateNon-substrate0.5738
CYP450 1A2 substrateNon-inhibitor0.7999
CYP450 2C9 inhibitorInhibitor0.6389
CYP450 2D6 inhibitorNon-inhibitor0.9526
CYP450 2C19 inhibitorNon-inhibitor0.7021
CYP450 3A4 inhibitorNon-inhibitor0.7707
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5212
Ames testNon AMES toxic0.919
CarcinogenicityNon-carcinogens0.7734
BiodegradationNot ready biodegradable0.971
Rat acute toxicity1.8366 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8574
hERG inhibition (predictor II)Non-inhibitor0.7464
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 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

Taxonomy

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
Diphenylmethane / Cyclohexylphenol / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

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
  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 15:22 / Updated on June 04, 2019 06:41