IMPPAT Phytochemical information: 
Methyl hexadecanoate; methyl octadecanoate

Methyl hexadecanoate; methyl octadecanoate
Summary

SMILES: CCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC
InChI: InChI=1S/C19H38O2.C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-18H2,1-2H3;3-16H2,1-2H3
InChIKey: XICSTKPMYLWLBF-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCC=O)OC.CCCCCCCCCCCCCCCCCC=O)OC
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: Fatty acid estolides
Synonymous chemical names:
hexadecanoate
External chemical identifiers:
CID:CID_6482596; SureChEMBL:SCHEMBL2391925
Chemical structure download


Methyl hexadecanoate; methyl octadecanoate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 568.97
Log P RDKit 12.06
Topological polar surface area (Å2) RDKit 52.6
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 36
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 4
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 2
Number of sp3 hybridized carbon atoms RDKit 34
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 32
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


Methyl hexadecanoate; methyl octadecanoate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
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 0.0638371


Methyl hexadecanoate; methyl octadecanoate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME 1.22
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 Yes