Details of the Drug

General Information of Drug (ID: DMJSC07)

Drug Name
Bufuralol
Synonyms
Bufuralol; Bufuralol [BAN:INN]; Bufuralol [INN:BAN]; Bufuralolum; Bufuralolum [INN-Latin]; Ro 3-4787; dl-Bufuralol; (RS)-alpha-(tert-Butylamino)methyl)-7-ethyl-12-benzofuranmethanol; 1-(7-Ethylbenzofuran-2-yl)-2-tert-butylamino-1-hydroxyethane; 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol; 2-(tert-butylamino)-1-(7-ethylbenzofuran-2-yl)ethanol; 54340-62-4; AC1L2GPJ; AC1Q777C; CHEBI:34593; CHEMBL296035; EINECS 259-112-5; GTPL9834; SCHEMBL78552; alpha-((tert-Butylamino)methyl)-7-ethyl-2-benzofuranmethanol
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 261.36
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Clearance
The drug present in the plasma can be removed from the body at the rate of 8.9 mL/min/kg [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 2.3 hours [1]
Unbound Fraction
The unbound fraction of drug in plasma is 0.19% [1]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 1.7 L/kg [1]
Chemical Identifiers
Formula
C16H23NO2
IUPAC Name
2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol
Canonical SMILES
CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O
InChI
InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
InChIKey
SSEBTPPFLLCUMN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71733
ChEBI ID
CHEMBL34593
CAS Number
54340-62-4
UNII
891H89GFT4
DrugBank ID
DB06726
INTEDE ID
DR0241
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
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 2C19 (CYP2C19) OTFMJYYE CP2CJ_HUMAN Biotransformations [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 Cytochrome b5 is a major determinant of human cytochrome P450 CYP2D6 and CYP3A4 activity in vivo. Mol Pharmacol. 2015 Apr;87(4):733-9.
3 A monoclonal antibody inhibitory to human P450 2D6: a paradigm for use in combinatorial determination of individual P450 role in specific drug tissue metabolism. Pharmacogenetics. 1997 Dec;7(6):469-77. doi: 10.1097/00008571-199712000-00005.