IMPPAT Phytochemical information: 
Glyceryl palmitate
Glyceryl palmitate
Summary

SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChI: InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
InChIKey: QHZLMUACJMDIAE-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCC=O)OCCCO))O
Functional groups: COC(C)=O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Glycerolipids
ClassyFire Subclass: Monoradylglycerols
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Glycerolipids
NP Classifier Class: Monoacylglycerols
Synonymous chemical names:
palmitic acid-α-monoglyceride, glycerol monopalmitate, Monopalmitin, monopalmitin, palmitic acid alpha-monoglyceride
External chemical identifiers:
CID:CID_14900; ChEMBL:CHEMBL1078140; ChEBI:CHEBI:75811; FDASRS:U9H9OM3S75; SureChEMBL:SCHEMBL74863; MolPort-001-785-559
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Glyceryl palmitate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 330.51
Log P RDKit 4.36
Topological polar surface area (Å2) RDKit 66.76
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.05
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 18
Shape complexity RDKit 0.95
Number of rotatable bonds RDKit 18
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
Glyceryl palmitate
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 0
Ghose filter RDKit Passed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.306981
Glyceryl palmitate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.82
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes