Phytochemical Database for Neurological Disease

Phytochemical Name : rel-(2aR,4aS,8aS)-Decahydro-2,2,4a-trimethyl-8-methylenecyclobut[c]indene

Pubchem CID : 101029600

Molecular formula: C15H24

Molecular weight : 204.350

Canonical SMILES : CC1(CC23C1CCC2(CCCC3=C)C)C

Synonymes : beta-Panasinsene|DTXSID201146859|rel-(2aR,4aS,8aS)-Decahydro-2,2,4a-trimethyl-8-methylenecyclobut[c]indene|77286-72-7

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24

Molecular weight (g/mol) : 204.350

Num. heavy atoms : 15

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.870

Num. rotatable bonds : 0

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 66.620

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 3.180

Log P_o/w (XLOGP3) : 5.150

Log P_o/w (WLOGP) : 4.560

Log P_o/w (MLOGP) : 5.650

Log P_o/w (SILICOS-IT) : 4.590

Consensus Log P_o/w : 4.620

Water Solubility

Log S (ESOL) : -4.350

Solubility : 9.10E-03 mg/ml; 4.45E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.900

Solubility : 2.60E-03 mg/ml; 1.27E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.220

Solubility : 1.24E-02 mg/ml; 6.07E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.914

BBB permeant : 0.825

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) : -2.086

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Sesquiterpenoids