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

General Information of Drug (ID: DR1925)
Drug Name
Estol-1581
Synonyms
Glycerin triacetate; Triacetin; Glycerol triacetate; Glyceryl triacetate; Glyped; Kesscoflex TRA; Kodaflex triacetin; Triacetin [INN]; Triacetina; Triacetine; Triacetinum; Triacetyl glycerin; Triacetyl glycerine; Triacetyl glycerol; Triacetylglycerol; propane-1,2,3-triyl triacetate; triacetin; 1,2,3-Propanetriol triacetate; 1,2,3-Propanetriol, 1,2,3-triacetate; 1,2,3-Propanetriol, triacetate; 1,2,3-Propanetriyl triacetate; 1,2,3-Triacetylglycerol; 1,2,3-triacetoxypropane; 102-76-1; FEMA Number 2007; Vanay; Acetin, tri-; Enzactin; Fungacetin
Indication Phenylketonuria [ICD11: 5C50] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 218.2 Topological Polar Surface Area 78.9
Heavy Atom Count 15 Rotatable Bond Count 8
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
5541
ChEBI ID
CHEBI:9661
CAS Number
102-76-1
TTD Drug ID
D0Q6DX
Formula
C9H14O6
Canonical SMILES
CC(=O)OCC(COC(=O)C)OC(=O)C
InChI
1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
InChIKey
URAYPUMNDPQOKB-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
Unclear DM009999 N. A. Hydrolysis - Hydrolysis 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007448 Estol-1581 Unclear Hydrolysis - Hydrolysis CEL [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Carboxyl ester lipase (CEL) DME0568 Homo sapiens
CEL_HUMAN
3.1.1.13
[2]
References
1 ClinicalTrials.gov (NCT00724802) Oral Glyceryl Triacetate (GTA) in Newborns With Canavan.
2 Lipoamidase activity in normal and mutagenized pancreatic cholesterol esterase (bile salt-stimulated lipase). Biochem J. 1993 Apr 1;291 ( Pt 1):65-9.

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