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

General Information of Drug (ID: DR1579)
Drug Name
Thiamylal
Synonyms
Thiamylal [USAN]; Thioquinalbarbitone; Thioseconal; Surital; thiamylal; 4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-; 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid; 5-Allyl-5-(1-methylbutyl)-2-thiobarbitursaeure; 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione; 77-27-0; Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio-; C12H18N2O2S; CHEBI:9536; Dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6-(1H,5H)-pyrimidinedione; EINECS 201-018-3; NSC 120815
Indication Anaesthesia [ICD11: 8E22] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 254.35 Topological Polar Surface Area 90.3
Heavy Atom Count 17 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
3032285
PubChem SID
10048 ; 415165 ; 4984465 ; 10047163 ; 10535516 ; 11336165 ; 11361404 ; 11364718 ; 11367280 ; 11369842 ; 11372902 ; 11374153 ; 11378006 ; 11462376 ; 11484303 ; 11488200 ; 11491597 ; 11492392 ; 11495626 ; 11533350 ; 14847827 ; 24900605 ; 36076551 ; 46506261 ; 47207764 ; 47662378 ; 48035218 ; 48110530 ; 50065188 ; 50920492 ; 57352618 ; 57654714 ; 81065588 ; 85787996 ; 103165645 ; 111631835 ; 117425385 ; 129706261 ; 134337973 ; 134972312 ; 137101017 ; 137241738 ; 160964488 ; 164788465 ; 178103878 ; 179039353 ; 179225380 ; 184546708 ; 226856989 ; 238005100
ChEBI ID
ChEBI:9536
CAS Number
77-27-0
TTD Drug ID
D06NSA
Formula
C12H18N2O2S
Canonical SMILES
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C
InChI
1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKey
XLOMZPUITCYLMJ-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
Thiamylal carboxylic acid DM005781
12404570
Oxidation - Oxidationn 1 [2] , [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006174 Thiamylal Thiamylal carboxylic acid Oxidation - Oxidationn CYP3A4 ... [2], [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Comparison of propofol and thiamylal for induction and maintenance of anaesthesia for outpatient surgery. Br J Anaesth. 1988 Dec;61(6):707-11.
2 Protein binding and the metabolism of thiamylal enantiomers in vitro. Anesth Analg. 2000 Sep;91(3):736-40.
3 Effects of premedication medicines on the formation of the CYP3A4-dependent metabolite of ropivacaine, 2', 6'-Pipecoloxylidide, on human liver microsomes in vitro. Basic Clin Pharmacol Toxicol. 2006 Feb;98(2):181-3.
4 Don't stay home without it

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