IMPPAT Phytochemical information: 
Cyclopentane, 1-(2-decyldodecyl)-2,4-dimethyl-

Cyclopentane, 1-(2-decyldodecyl)-2,4-dimethyl-
Summary

SMILES: CCCCCCCCCCC(CC1CC(CC1C)C)CCCCCCCCCC
InChI: InChI=1S/C29H58/c1-5-7-9-11-13-15-17-19-21-28(25-29-24-26(3)23-27(29)4)22-20-18-16-14-12-10-8-6-2/h26-29H,5-25H2,1-4H3
InChIKey: JIBZZZWEWJGUOA-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCC5C)))C)))))CCCCCCCCCC
Scaffold Graph/Node/Bond level: C1CCCC1
Scaffold Graph/Node level: C1CCCC1
Scaffold Graph level: C1CCCC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Saturated hydrocarbons
ClassyFire Subclass: Cycloalkanes
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Hydrocarbons
Synonymous chemical names:
Cyclopentane, 1-(2-decyldodecyl)-2,4-dimethyl-
External chemical identifiers:
CID:CID_282769
Chemical structure download


Cyclopentane, 1-(2-decyldodecyl)-2,4-dimethyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 406.78
Log P RDKit 10.74
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 29
Number of heavy atoms RDKit 29
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 29
Shape complexity RDKit 1
Number of rotatable bonds RDKit 20
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
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 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


Cyclopentane, 1-(2-decyldodecyl)-2,4-dimethyl-
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 3
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 0.176257


Cyclopentane, 1-(2-decyldodecyl)-2,4-dimethyl-
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 1.55
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