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
• #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: KMSNYNIWEORQDJ-UHFFFAOYSA-N
  InChIKey: 1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2
• Cross-matching ID:
  PubChem CID: 13852
  ChEBI ID: CHEBI:89059
  CAS Number: 1003-10-7
  INTEDE ID: DR2014

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]

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.