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Identification
Name2H-1-BENZOPYRAN-2-ONE
Accession NumberDB04665
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 146.1427
Monoisotopic: 146.036779436
Chemical FormulaC9H6O2
InChI KeyInChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
IUPAC Name
2H-chromen-2-one
SMILES
O=C1OC2=CC=CC=C2C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassCoumarins and Derivatives
SubclassNot Available
Direct parentCoumarins and Derivatives
Alternative parentsBenzopyrans; Pyranones and Derivatives; Benzene and Substituted Derivatives; Polyamines
Substituentspyranone; benzene; pyran; polyamine
Classification descriptionThis compound belongs to the coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
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 + 0.9912
Blood Brain Barrier + 0.9565
Caco-2 permeable + 0.9155
P-glycoprotein substrate Non-substrate 0.6697
P-glycoprotein inhibitor I Non-inhibitor 0.854
P-glycoprotein inhibitor II Non-inhibitor 0.8663
Renal organic cation transporter Non-inhibitor 0.8301
CYP450 2C9 substrate Non-substrate 0.7966
CYP450 2D6 substrate Non-substrate 0.9117
CYP450 3A4 substrate Non-substrate 0.7139
CYP450 1A2 substrate Inhibitor 0.9117
CYP450 2C9 substrate Non-inhibitor 0.6943
CYP450 2D6 substrate Non-inhibitor 0.9105
CYP450 2C19 substrate Non-inhibitor 0.5
CYP450 3A4 substrate Non-inhibitor 0.831
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8115
Ames test Non AMES toxic 0.887
Carcinogenicity Non-carcinogens 0.9412
Biodegradation Ready biodegradable 0.5884
Rat acute toxicity 2.4622 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8702
hERG inhibition (predictor II) Non-inhibitor 0.9474
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.00e+00 g/lALOGPS
logP1.72ALOGPS
logP1.78ChemAxon
logS-2.2ALOGPS
pKa (strongest basic)-6.9ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count0ChemAxon
polar surface area26.3ChemAxon
rotatable bond count0ChemAxon
refractivity41.55ChemAxon
polarizability14.36ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis Reference

Ernst-Christian Witte, Peter Neubert, Androniki Roesch, “2H-1-benzopyran-2-one derivatives, processes for the preparation thereof and pharmaceutical compositions containing them.” U.S. Patent US4670439, issued May, 1974.

US4670439
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound323
PubChem Substance46509134
ChEBI28794
ChEMBL
HETCOU
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Cytochrome P450 2A6

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome P450 2A6 P11509 Details
Comments
Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25