Phytochemical Database for Neurological Disease

Phytochemical Name : 2,2-Dimethylcyclopentylcyclohexane

Pubchem CID : 543966

Molecular formula: C13H24

Molecular weight : 180.330

Canonical SMILES : CC1(CCCC1C2CCCCC2)C

Synonymes : Cyclohexane, (2,2-dimethylcyclopentyl)-|2,2-Dimethylcyclopentylcyclohexane|61142-23-2|(2,2-Dimethylcyclopentyl)cyclohexane #

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H24

Molecular weight (g/mol) : 180.330

Num. heavy atoms : 13

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 1

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 60.120

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 3.160

Log P_o/w (XLOGP3) : 5.810

Log P_o/w (WLOGP) : 4.390

Log P_o/w (MLOGP) : 5.280

Log P_o/w (SILICOS-IT) : 4.060

Consensus Log P_o/w : 4.540

Water Solubility

Log S (ESOL) : -4.550

Solubility : 5.06E-03 mg/ml; 2.80E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.580

Solubility : 4.74E-04 mg/ml; 2.63E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.240

Solubility : 1.05E-01 mg/ml; 5.81E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.054

BBB permeant : 0.802

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.694

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Iridoids and derivatives