IMPPAT Phytochemical information: 
1,7-Dicyclohexyl-4-(3-cyclohexylpropyl)heptane

1,7-Dicyclohexyl-4-(3-cyclohexylpropyl)heptane
Summary

SMILES: C(CC1CCCCC1)CC(CCCC1CCCCC1)CCCC1CCCCC1
InChI: InChI=1S/C28H52/c1-4-13-25(14-5-1)19-10-22-28(23-11-20-26-15-6-2-7-16-26)24-12-21-27-17-8-3-9-18-27/h25-28H,1-24H2
InChIKey: IJBGDXMHVWEWQQ-UHFFFAOYSA-N
DeepSMILES: CCCCCCCC6)))))))CCCCCCCCCCC6)))))))))CCCCCCCCC6
Scaffold Graph/Node/Bond level: C1CCC(CCCC(CCCC2CCCCC2)CCCC2CCCCC2)CC1
Scaffold Graph/Node level: C1CCC(CCCC(CCCC2CCCCC2)CCCC2CCCCC2)CC1
Scaffold Graph level: C1CCC(CCCC(CCCC2CCCCC2)CCCC2CCCCC2)CC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Saturated hydrocarbons
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Hydrocarbons
Synonymous chemical names:
1,1'-[4-(3-cyclohexylpropyl)-1,7-heptanediyl]bis cyclohexane
External chemical identifiers:
CID:CID_296571; ZINC:ZINC000104145433
Chemical structure download


1,7-Dicyclohexyl-4-(3-cyclohexylpropyl)heptane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 388.72
Log P RDKit 9.85
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 28
Number of heavy atoms RDKit 28
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 1
Number of rotatable bonds RDKit 12
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


1,7-Dicyclohexyl-4-(3-cyclohexylpropyl)heptane
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.311777


1,7-Dicyclohexyl-4-(3-cyclohexylpropyl)heptane
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME 0.96
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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