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
SSEBTPPFLLCUMN-UHFFFAOYSA-N
InChIKey
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
Cross-matching ID
PubChem CID
71733
ChEBI ID
CHEBI:34593
CAS Number
54340-62-4
DrugBank ID
DB06726
INTEDE ID
DR0241

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 1A2 (CYP1A2) OTLLBX48 CP1A2_HUMAN Biotransformations [3]
Cytochrome P450 2C19 (CYP2C19) OTFMJYYE CP2CJ_HUMAN Biotransformations [3]
Cytochrome P450 2C8 (CYP2C8) OTHCWT42 CP2C8_HUMAN Biotransformations [3]
Cytochrome P450 2C9 (CYP2C9) OTGLBN29 CP2C9_HUMAN Biotransformations [3]
Cytochrome P450 2D6 (CYP2D6) OTZJC802 CP2D6_HUMAN Biotransformations [4]
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.
4 Establishment of the transformants expressing human cytochrome P450 subtypes in HepG2, and their applications on drug metabolism and toxicology. Toxicol In Vitro. 2001 Jun;15(3):245-56.