IMPPAT Phytochemical information: 
Z-(13,14-Epoxy)tetradec-11-en-1-ol acetate

Z-(13,14-Epoxy)tetradec-11-en-1-ol acetate
Summary

SMILES: CC(=O)OCCCCCCCCCC/C=C\C1OC1
InChI: InChI=1S/C16H28O3/c1-15(17)18-13-11-9-7-5-3-2-4-6-8-10-12-16-14-19-16/h10,12,16H,2-9,11,13-14H2,1H3/b12-10-
InChIKey: SSNSHVODQWMOJI-BENRWUELSA-N
DeepSMILES: CC=O)OCCCCCCCCCC/C=C\COC3
Scaffold Graph/Node/Bond level: C1CO1
Scaffold Graph/Node level: C1CO1
Scaffold Graph level: C1CC1
Functional groups: COC(C)=O; C/C=C\C1CO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohol esters
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Wax monoesters
Synonymous chemical names:
Z-(13,14-Epoxy)tetradec-11-en-1-ol acetate, z-(13,14-epoxy)tetradec-11-en-1-ol acetate
External chemical identifiers:
CID:CID_5363633
Chemical structure download


Z-(13,14-Epoxy)tetradec-11-en-1-ol acetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 268.4
Log P RDKit 4.02
Topological polar surface area (Å2) RDKit 38.83
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 19
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 0.06
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.81
Number of rotatable bonds RDKit 13
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


Z-(13,14-Epoxy)tetradec-11-en-1-ol acetate
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 0.23


Z-(13,14-Epoxy)tetradec-11-en-1-ol acetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.74
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No