Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2328)
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
Indication Rheumatoid arthritis [ICD11: FA20] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 74.12 Topological Polar Surface Area 20.2
Heavy Atom Count 5 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
6568
ChEBI ID
CHEBI:35687
CAS Number
78-92-2
Formula
C4H10O
Canonical SMILES
CCC(C)O
InChI
1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
InChIKey
BTANRVKWQNVYAZ-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
2-butanone DM003477
6569
Oxidation - Oxidationn 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003929 HSDB-674 2-butanone Oxidation - Oxidationn ADH [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Oxygen-insensitive NADPH nitroreductase A (nfsA) DME1098 Escherichia coli
NFSA_ECOLI
1.5.1.38
[2]
S-(hydroxymethyl)glutathione dehydrogenase (adh) DME1249 Vibrio cholerae
A0A0A7DS01_VIBCL
1.1.1.284
[3]
References
1 ClinicalTrials.gov (NCT02194764) An Adherence Tool to Manage Narcotic -Addicted HIV Patients
2 Absorption of (-)-nicotine-l-N-oxide in man and its reduction in the gastrointestinal tract. J Pharm Pharmacol. 1970 Sep;22(9):722-3.
3 Oxidation of secondary alcohols to methyl ketones by yeasts

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