Phytochemical Database for Neurological Disease

Phytochemical Name : beta-Bazzanene

Pubchem CID : 12444487

Molecular formula: C15H24

Molecular weight : 204.350

Canonical SMILES : CC1=CCC(CC1)(C)C2(CCCC2=C)C

Synonymes : UNII-J4TV61KI1L|beta-Bazzanene

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 : 0.730

Num. rotatable bonds : 1

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 68.520

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 3.180

Log P_o/w (XLOGP3) : 4.670

Log P_o/w (WLOGP) : 4.870

Log P_o/w (MLOGP) : 4.630

Log P_o/w (SILICOS-IT) : 4.830

Consensus Log P_o/w : 4.440

Water Solubility

Log S (ESOL) : -3.980

Solubility : 2.12E-02 mg/ml; 1.04E-04 mol/l

Class : Soluble

Log S (Ali) : -4.400

Solubility : 8.19E-03 mg/ml; 4.01E-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) : 94.328

BBB permeant : 0.758

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.452

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Hydrocarbons

Class : Unsaturated hydrocarbons

Subclass : Branched unsaturated hydrocarbons

Parent Level 1 : Branched unsaturated hydrocarbons