Details of the Drug

General Information of Drug (ID: DMJG4WR)

Drug Name
HSDB-674
Synonyms
Alcool butylique secondaire; Butan-2-ol; Butanol secondaire; Butanol secondaire [French]; Butanol-2; Butyl alcohol, sec-; Butylene hydrate; Ethyl methyl carbinol; Ethylmethyl carbinol; Methyl ethyl carbinol; Methylethyl carbinol; Methylethylcarbinol; R-(-)-2-Butanol; SEC-BUTYL ALCOHOL; n-Butan-2-ol; s-Butanol; s-Butyl alcohol; sec-Butanol; sec-C4H9OH; 1-Methyl propanol; 1-Methyl-1-propanol; 1-Methylpropyl alcohol; 2-Butanol; 2-Butanol (natural); 2-Butyl alcohol; 2-Hydroxybutane; 78-92-2; CCS 301; Caswell No. 119C; NSC 25499
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 74.12
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C4H10O
IUPAC Name
butan-2-ol
Canonical SMILES
CCC(C)O
InChI
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
InChIKey
BTANRVKWQNVYAZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6568
ChEBI ID
CHEMBL35687
CAS Number
78-92-2
UNII
DLH38K423J
DrugBank ID
DB02606
INTEDE ID
DR2328
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
Oxygen-insensitive NADPH nitroreductase A (nfsA)
Main DME 		DEDPI65 NFSA_ECOLI Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Absorption of (-)-nicotine-l-N-oxide in man and its reduction in the gastrointestinal tract. J Pharm Pharmacol. 1970 Sep;22(9):722-3.