IMPPAT Phytochemical information: 
E,E,Z-1,3,12-Nonadecatriene-5,14-diol

E,E,Z-1,3,12-Nonadecatriene-5,14-diol
Summary

SMILES: CCCCCC(/C=C\CCCCCCC(/C=C/C=C)O)O
InChI: InChI=1S/C19H34O2/c1-3-5-11-15-19(21)17-13-10-8-7-9-12-16-18(20)14-6-4-2/h4,6,13-14,17-21H,2-3,5,7-12,15-16H2,1H3/b14-6+,17-13-
InChIKey: AWDHIFBTFZYCRJ-JRJJAPTRSA-N
DeepSMILES: CCCCCC/C=C\CCCCCCC/C=C/C=C))))O))))))))))O
Functional groups: C/C=C\C; C=C/C=C/C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohols
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Fatty alcohols
Synonymous chemical names:
e,e,z-1,3,12-nonadecatriene-5,14-diol
External chemical identifiers:
CID:CID_5364768
Chemical structure download


E,E,Z-1,3,12-Nonadecatriene-5,14-diol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 294.48
Log P RDKit 4.93
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 21
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.68
Number of rotatable bonds RDKit 14
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


E,E,Z-1,3,12-Nonadecatriene-5,14-diol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Bad
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.27


E,E,Z-1,3,12-Nonadecatriene-5,14-diol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.08
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes