IMPPAT Phytochemical information: 
Ethyl palmitate
Ethyl palmitate
Summary

SMILES: CCCCCCCCCCCCCCCC(=O)OCC
InChI: InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
InChIKey: XIRNKXNNONJFQO-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCC=O)OCC
Functional groups: COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty acid esters
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Wax monoesters
Synonymous chemical names:
Ethyl hexadecanoate, ethyl palmitate, Ethylpalmitate, ethyl hexadecanoate (=ethyl palmitate), ethyl hexadecanoate*, Ethyl Palmitate, hexadecanoic acid, ethyl ester, hexadecanoic acid,ethylester, Ethyl palmitate, palmitic acid ethyl ester, ethyl hexadecanoate, ethylpalmitate
External chemical identifiers:
CID:CID_12366; ChEMBL:CHEMBL3561042; ChEBI:CHEBI:84932; ZINC:ZINC000064858950; FDASRS:IRD3M534ZM; SureChEMBL:SCHEMBL120620; MolPort-003-938-952
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ethyl palmitate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 284.48
Log P RDKit 6.03
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 17
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 16
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
Ethyl palmitate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.27
Ethyl palmitate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -2.44
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No