bis(4-hydroxyphenyl)methanone

Identification

Name
bis(4-hydroxyphenyl)methanone
Accession Number
DB07635
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-2831
Categories
Not Available
UNII
HZR7D31SBY
CAS number
Not Available
Weight
Average: 214.2167
Monoisotopic: 214.062994186
Chemical Formula
C13H10O3
InChI Key
RXNYJUSEXLAVNQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H
IUPAC Name
4-(4-hydroxybenzoyl)phenol
SMILES
OC1=CC=C(C=C1)C(=O)C1=CC=C(O)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULanosterol 14-alpha demethylaseNot AvailableMycobacterium tuberculosis
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
KEGG Compound
C14220
PubChem Compound
69150
PubChem Substance
99444106
ChemSpider
62365
BindingDB
25807
ChEBI
34365
ChEMBL
CHEMBL194859
HET
DBE
PDB Entries
2vku

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 Solubility0.19 mg/mLALOGPS
logP2.77ALOGPS
logP2.83ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.55ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.6 m3·mol-1ChemAxon
Polarizability22.24 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9966
Blood Brain Barrier+0.555
Caco-2 permeable+0.9376
P-glycoprotein substrateNon-substrate0.6692
P-glycoprotein inhibitor INon-inhibitor0.9544
P-glycoprotein inhibitor IINon-inhibitor0.9613
Renal organic cation transporterNon-inhibitor0.8547
CYP450 2C9 substrateNon-substrate0.7728
CYP450 2D6 substrateNon-substrate0.9362
CYP450 3A4 substrateNon-substrate0.7241
CYP450 1A2 substrateInhibitor0.5098
CYP450 2C9 inhibitorNon-inhibitor0.6985
CYP450 2D6 inhibitorNon-inhibitor0.963
CYP450 2C19 inhibitorInhibitor0.5299
CYP450 3A4 inhibitorNon-inhibitor0.8104
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5976
Ames testNon AMES toxic0.9417
CarcinogenicityNon-carcinogens0.7945
BiodegradationNot ready biodegradable0.6646
Rat acute toxicity1.2718 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9488
hERG inhibition (predictor II)Non-inhibitor0.9279
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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzophenones
Direct Parent
Benzophenones
Alternative Parents
Diphenylmethanes / Aryl-phenylketones / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Organic oxides / Hydrocarbon derivatives
Substituents
Benzophenone / Aryl-phenylketone / Diphenylmethane / Aryl ketone / Benzoyl / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Ketone / Organic oxygen compound / Organic oxide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
benzophenones (CHEBI:34365)

Targets

Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Sterol 14-demethylase activity
Specific Function
Catalyzes C14-demethylation of lanosterol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol.
Gene Name
ERG11
Uniprot ID
P10614
Uniprot Name
Lanosterol 14-alpha demethylase
Molecular Weight
60719.765 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 15:24 / Updated on November 02, 2018 06:36