IMPPAT Phytochemical information: 
Octadecyl ester pentafluoropropionic acid
Octadecyl ester pentafluoropropionic acid
Summary

SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F
InChI: InChI=1S/C21H37F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19(27)20(22,23)21(24,25)26/h2-18H2,1H3
InChIKey: KNCMVQBRQJKYNM-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCOC=O)CCF)F)F))F)F
Functional groups: COC(C)=O; CF
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organohalogen compounds
ClassyFire Class: Alkyl halides
ClassyFire Subclass: Alkyl fluorides
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Wax monoesters
Synonymous chemical names:
octadecyl ester pentafluoropropionic acid
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Octadecyl ester pentafluoropropionic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 416.52
Log P RDKit 7.99
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 21
Number of heavy atoms RDKit 28
Number of heteroatoms RDKit 7
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 20
Shape complexity RDKit 0.95
Number of rotatable bonds RDKit 20
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
Octadecyl ester pentafluoropropionic acid
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 1
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 0.128542
Octadecyl ester pentafluoropropionic acid
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 -1.32
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