IDPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy
Targets (1)
Targets (1)
Identification
Namebis(4-hydroxyphenyl)methanone
Accession NumberDB07635
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
External IDs NSC-2831
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIIHZR7D31SBY
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-hydroxybenzoyl)phenol
SMILES
OC1=CC=C(C=C1)C(=O)C1=CC=C(O)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Lanosterol 14-alpha demethylaseProteinunknownNot AvailableMycobacterium tuberculosisP10614 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBenzophenones
Alternative ParentsDiphenylmethanes / Aryl-phenylketones / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Organic oxides / Hydrocarbon derivatives
SubstituentsBenzophenone / Aryl-phenylketone / Diphenylmethane / Aryl ketone / Benzoyl / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Ketone / Organic oxygen compound / Organic oxide
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorsbenzophenones (CHEBI:34365 )

Targets

Details
1. Lanosterol 14-alpha demethylase
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 August 02, 2017 17:19