IMPPAT Phytochemical information: 
8-Methyl-3-hentriacontene

8-Methyl-3-hentriacontene
Summary

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(CCC/C=C/CC)C
InChI: InChI=1S/C32H64/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-32(3)30-28-26-9-7-5-2/h7,9,32H,4-6,8,10-31H2,1-3H3/b9-7+
InChIKey: NEIFCRYWKMLIFK-VQHVLOKHSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC)))))))C
Functional groups: C/C=C/C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Unsaturated aliphatic hydrocarbons
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Hydrocarbons
Synonymous chemical names:
8-methylhentriacont-3-ene
External chemical identifiers:
CID:CID_15872109
Chemical structure download


8-Methyl-3-hentriacontene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 448.86
Log P RDKit 12.36
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 0
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 2
Number of sp3 hybridized carbon atoms RDKit 30
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 27
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


8-Methyl-3-hentriacontene
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 3
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 0.09


8-Methyl-3-hentriacontene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 2.56
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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