Details of the Drug

General Information of Drug (ID: DM83HUI)

Drug Name
Gamma-thiobutyrolactone
Synonyms
Dihydro-2(3H)-thiophenone; Dihydro-2-(3H)-thiophenone; KMSNYNIWEORQDJ-UHFFFAOYSA-N; Tetrahydro-2-thiophenone; Thiacyclopentan-2-one; Thiacyclopentanone-2; Thiolan-2-one; dihydrothiophen-2(3H)-one; gamma-Thiobutyrolactone; thiolanone; .gamma.-Thiobutyrolactone; 1003-10-7; 2(3H)-Thiophenone, dihydro-; 2-Oxothiolane; 2-THIOPHENONE, TETRAHYDRO-; 2-Thiolanone; 2-oxotetrahydrothiophene; 4-Butyrothiolactone; 4-Thiobutyrolactone; A3ERZ734SN; AC1L22MB; BRN 0105273; CHEBI:89059; EINECS 213-700-8; NSC 54087; SCHEMBL13480; UNII-A3ERZ734SN
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 102.16
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C4H6OS
IUPAC Name
thiolan-2-one
Canonical SMILES
C1CC(=O)SC1
InChI
InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2
InChIKey
KMSNYNIWEORQDJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13852
ChEBI ID
CHEMBL89059
CAS Number
1003-10-7
INTEDE ID
DR2014
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
Serum paraoxonase/arylesterase 1 (PON1)
Main DME 		DESDN74 PON1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Human serum paraoxonase (PON1) isozymes Q and R hydrolyze lactones and cyclic carbonate esters. Drug Metab Dispos. 2000 Nov;28(11):1335-42.