Details of the Drug

General Information of Drug (ID: DM0AEPG)

Drug Name
Triacetin
Synonyms
triacetin; 102-76-1; Glyceryl triacetate; Glycerol triacetate; Enzactin; Glycerin triacetate; Triacetine; Triacetylglycerol; Fungacetin; Glyped; Triacetyl glycerine; Vanay; Kesscoflex TRA; Kodaflex triacetin; 1,2,3-Propanetriol, triacetate; Acetin, tri-; Triacetinum; Triacetina; 1,2,3-triacetoxypropane; 1,2,3-Propanetriol triacetate; propane-1,2,3-triyl triacetate; Triacetyl glycerin; Triacetyl glycerol; 1,2,3-Propanetriyl triacetate; Triacetin [INN]; 1,2,3-Triacetylglycerol; 1,2,3-Propanetriol, 1,2,3-triacetate; FEMA Number 2007
Indication
Disease Entry ICD 11 Status REF
Onychomycosis EE12.1 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 218.2
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C9H14O6
IUPAC Name
2,3-diacetyloxypropyl acetate
Canonical SMILES
CC(=O)OCC(COC(=O)C)OC(=O)C
InChI
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
Cross-matching ID
PubChem CID
5541
ChEBI ID
CHEMBL9661
CAS Number
102-76-1
UNII
XHX3C3X673
DrugBank ID
DB16005
TTD ID
D0Q6DX
INTEDE ID
DR1925
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
Carboxyl ester lipase (CEL)
Main DME 		DEQU4N2 CEL_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
DNA damage-inducible transcript 3 protein (DDIT3) OTI8YKKE DDIT3_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Lipoamidase activity in normal and mutagenized pancreatic cholesterol esterase (bile salt-stimulated lipase). Biochem J. 1993 Apr 1;291 ( Pt 1):65-9.
3 Induction of CCAAT/enhancer-binding protein-homologous protein by cigarette smoke through the superoxide anion-triggered PERK-eIF2 pathway. Toxicology. 2011 Sep 5;287(1-3):105-12. doi: 10.1016/j.tox.2011.06.005. Epub 2011 Jun 15.