IMPPAT Phytochemical information: 
(R)-(-)-(Z)-14-Methyl-8-hexadecen-1-ol

(R)-(-)-(Z)-14-Methyl-8-hexadecen-1-ol
Summary

SMILES: OCCCCCCC/C=C\CCCC[C@@H](CC)C
InChI: InChI=1S/C17H34O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,17-18H,3-4,6,8-16H2,1-2H3/b7-5-/t17-/m1/s1
InChIKey: QRFJDYPDABYWFH-XTKXOIQPSA-N
DeepSMILES: OCCCCCCC/C=C\CCCC[C@@H]CC))C
Functional groups: CO; C/C=C\C
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:
(r)-(-(z)-14-methyl-8-hexadecen-1-ol
External chemical identifiers:
CID:CID_12487634; SureChEMBL:SCHEMBL7702597
Chemical structure download


(R)-(-)-(Z)-14-Methyl-8-hexadecen-1-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 254.46
Log P RDKit 5.48
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 17
Number of heavy atoms RDKit 18
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 0.06
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.88
Number of rotatable bonds RDKit 13
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


(R)-(-)-(Z)-14-Methyl-8-hexadecen-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 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 0.34


(R)-(-)-(Z)-14-Methyl-8-hexadecen-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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.16
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