IMPPAT Phytochemical information: 
1,2,3-Propanetriol, diacetate

1,2,3-Propanetriol, diacetate
Summary

SMILES: OCC(OC(=O)C)COC(=O)C
InChI: InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3
InChIKey: UXDDRFCJKNROTO-UHFFFAOYSA-N
DeepSMILES: OCCOC=O)C)))COC=O)C
Functional groups: CO; COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Glycerolipids
ClassyFire Subclass: Diradylglycerols
Synonymous chemical names:
1,2-diacetin
External chemical identifiers:
CID:CID_66021; ChEBI:CHEBI:173246; FDASRS:9W955270ZW; SureChEMBL:SCHEMBL77521; MolPort-006-149-090
Chemical structure download


1,2,3-Propanetriol, diacetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 176.17
Log P RDKit -0.53
Topological polar surface area (Å2) RDKit 72.83
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 7
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.14
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


1,2,3-Propanetriol, diacetate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.582946


1,2,3-Propanetriol, diacetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.60
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


1,2,3-Propanetriol, diacetate
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000408695PRKCA890
ENSP00000334105PLCB4740
ENSP00000263431PRKCG890
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.