Details of the Drug

General Information of Drug (ID: DMGLX1R)

Drug Name
Dihydrocoumarin
Synonyms
Benzodihydropyrone; Benzopyranone, dihydro-; Chroman, 2-oxo-; Coumarin, 3,4-dihydro-; Dihydrobenzopyrone; Melilotic acid lactone; Melilotine; Meliotine; Oxochroman; Usaf do-12; chroman-2-one; dihydrocoumarin; hydrocoumarin; melilotic lactone; melilotin; melilotol; 1,2-benzodihydropyrone; 119-84-6; 2-Hydroxydihydrocinnamic acid lactone; 2-chromanone; 2H-1-Benzopyran-2-one, 3,4-dihydro-; 3,4-Dihydro-2H-1-benzopyran-2-one; 3,4-Dyhydrocoumarin; 3,4-dihydro-2H-chromen-2-one; 3,4-dihydrocoumarin; NCI-C55890
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 148.16
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C9H8O2
IUPAC Name
3,4-dihydrochromen-2-one
Canonical SMILES
C1CC(=O)OC2=CC=CC=C21
InChI
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
InChIKey
VMUXSMXIQBNMGZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
660
ChEBI ID
CHEMBL16151
CAS Number
119-84-6
INTEDE ID
DR2012
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Serum paraoxonase/arylesterase 1 (PON1)
Main DME 		DESDN74 PON1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Human serum paraoxonase (PON1) isozymes Q and R hydrolyze lactones and cyclic carbonate esters. Drug Metab Dispos. 2000 Nov;28(11):1335-42.