IMPPAT Phytochemical information: 
Z,E-2-Methyl-3,13-octadecadien-1-ol

Z,E-2-Methyl-3,13-octadecadien-1-ol
Summary

SMILES: CCCC/C=C/CCCCCCCC/C=C\C(CO)C
InChI: InChI=1S/C19H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-20/h6-7,16-17,19-20H,3-5,8-15,18H2,1-2H3/b7-6+,17-16-
InChIKey: ZIOOKYHAOBSYOH-NGLZPYLXSA-N
DeepSMILES: CCCC/C=C/CCCCCCCC/C=C\CCO))C
Functional groups: 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:
z,e-2-methyl-3,13-octadecadien-1-ol
External chemical identifiers:
CID:CID_5364521
Chemical structure download


Z,E-2-Methyl-3,13-octadecadien-1-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 280.5
Log P RDKit 6.04
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.05
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.79
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


Z,E-2-Methyl-3,13-octadecadien-1-ol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.3


Z,E-2-Methyl-3,13-octadecadien-1-ol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -2.89
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No