IMPPAT Phytochemical information: 
9-Hydroxytridecyl docosanoate

9-Hydroxytridecyl docosanoate
Summary

SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC(CCCC)O
InChI: InChI=1S/C35H70O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32-35(37)38-33-29-26-23-22-24-27-31-34(36)30-6-4-2/h34,36H,3-33H2,1-2H3
InChIKey: SOELRCQALJYJGU-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCC))))O
Functional groups: COC(C)=O; CO
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:
9-hydroxytridecyl docosanoate, 9-hydroxy-tridecyl docosanoate
External chemical identifiers:
CID:CID_129824367; ChEBI:CHEBI:171736
Chemical structure download


9-Hydroxytridecyl docosanoate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 538.94
Log P RDKit 11.63
Topological polar surface area (Å2) RDKit 46.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 35
Number of heavy atoms RDKit 38
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.03
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 34
Shape complexity RDKit 0.97
Number of rotatable bonds RDKit 33
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


9-Hydroxytridecyl docosanoate
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 0.0683855


9-Hydroxytridecyl docosanoate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME 0.99
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 Yes