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
BTANRVKWQNVYAZ-UHFFFAOYSA-N
InChIKey
1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
Cross-matching ID
PubChem CID
6568
ChEBI ID
CHEBI:35687
CAS Number
78-92-2
INTEDE ID
DR2328

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Somatotropin (GH1) OT92RTRD SOMA_HUMAN Protein Interaction/Cellular Processes [2]
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.
2 Metal-catalyzed oxidation of human growth hormone: modulation by solvent-induced changes of protein conformation. J Pharm Sci. 2001 Jan;90(1):58-69. doi: 10.1002/1520-6017(200101)90:1<58::aid-jps7>3.0.co;2-w.