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Identification
Namebis(4-hydroxyphenyl)methanone
Accession NumberDB07635
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 214.2167
Monoisotopic: 214.062994186
Chemical FormulaC13H10O3
InChI KeyRXNYJUSEXLAVNQ-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-hydroxyphenyl)carbonyl]phenol
SMILES
OC1=CC=C(C=C1)C(=O)C1=CC=C(O)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzophenones
Direct parentBenzophenones
Alternative parentsDiphenylmethanes; Acetophenones; Benzoyl Derivatives; Phenols and Derivatives; Ketones; Enols; Enolates; Polyamines
Substituentsacetophenone; benzoyl; phenol derivative; ketone; enol; polyamine; enolate; carbonyl group
Classification descriptionThis compound belongs to the benzophenones. These are organic compounds containing a ketone attached to 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 + 0.9966
Blood Brain Barrier + 0.555
Caco-2 permeable + 0.9376
P-glycoprotein substrate Non-substrate 0.6692
P-glycoprotein inhibitor I Non-inhibitor 0.9544
P-glycoprotein inhibitor II Non-inhibitor 0.9613
Renal organic cation transporter Non-inhibitor 0.8547
CYP450 2C9 substrate Non-substrate 0.7728
CYP450 2D6 substrate Non-substrate 0.9362
CYP450 3A4 substrate Non-substrate 0.7241
CYP450 1A2 substrate Inhibitor 0.5098
CYP450 2C9 substrate Non-inhibitor 0.6985
CYP450 2D6 substrate Non-inhibitor 0.963
CYP450 2C19 substrate Inhibitor 0.5299
CYP450 3A4 substrate Non-inhibitor 0.8104
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5976
Ames test Non AMES toxic 0.9417
Carcinogenicity Non-carcinogens 0.7945
Biodegradation Not ready biodegradable 0.6646
Rat acute toxicity 1.2718 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9488
hERG inhibition (predictor II) Non-inhibitor 0.9279
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.90e-01 g/lALOGPS
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 area57.53ChemAxon
rotatable bond count2ChemAxon
refractivity60.6ChemAxon
polarizability22.24ChemAxon
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 Compound69150
PubChem Substance99444106
ChemSpider62365
HETDBE
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Lanosterol 14-alpha demethylase

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
Lanosterol 14-alpha demethylase P0A512 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 15:24 / Updated on September 16, 2013 18:07