IMPPAT Phytochemical information: 
Ethyl 14-oxotetracosanoate

Ethyl 14-oxotetracosanoate
Summary

SMILES: CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)OCC
InChI: InChI=1S/C26H50O3/c1-3-5-6-7-8-13-16-19-22-25(27)23-20-17-14-11-9-10-12-15-18-21-24-26(28)29-4-2/h3-24H2,1-2H3
InChIKey: DWUVHECBKJLRHK-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCC=O)CCCCCCCCCCCCC=O)OCC
Functional groups: CC(C)=O; 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 14-oxotetracosanoate
External chemical identifiers:
CID:CID_71319470
Chemical structure download


Ethyl 14-oxotetracosanoate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 410.68
Log P RDKit 8.33
Topological polar surface area (Å2) RDKit 43.37
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 26
Number of heavy atoms RDKit 29
Number of heteroatoms RDKit 3
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 24
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 24
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 14-oxotetracosanoate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
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 0.125518


Ethyl 14-oxotetracosanoate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -1.85
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No