Details of the Drug

General Information of Drug (ID: DMV15JC)

Drug Name
Befunolol
Synonyms
Befunolol; Befunolol (INN); Befunolol HCl; Befunolol [INN]; Befunololum; Befunololum [INN-Latin]; 1-(7-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)-2-benzofuranyl)ethanone; 1-(7-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)-2-benzofuranyl)ethanone hydrochloride; 2-Acetyl-7-(2-hyroxy-3-isopropylaminopropoxy)benzofuran; 39552-01-7; 7-(2-Hydroxy-3-(isopropylamino)propoxy)-2-benzofuranyl methyl ketone; AC1L1DE0; BRN 3620832; C16H21NO4; KETONE, 7-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)-2-BENZOFURANYL METHYL; SCHEMBL78720
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 291.34
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H21NO4
IUPAC Name
1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone
Canonical SMILES
CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O
InChI
ZPQPDBIHYCBNIG-UHFFFAOYSA-N
InChIKey
1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3
Cross-matching ID
PubChem CID
2309
ChEBI ID
CHEBI:135212
CAS Number
39552-01-7
DrugBank ID
DB09013
INTEDE ID
DR0183

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Application of substrate depletion assay to evaluation of CYP isoforms responsible for stereoselective metabolism of carvedilol. Drug Metab Pharmacokinet. 2016 Dec;31(6):425-432.