Phytochemical Database for Neurological Disease

Phytochemical Name : Zizanene

Pubchem CID : 12306046

Molecular formula: C15H24

Molecular weight : 204.350

Canonical SMILES : CC1=CC2C(CC1)C(=CCC2C(C)C)C

Synonymes : Zizanene|(+)-alpha-amorphene|20085-19-2|Amorphene|alpha-Amorphene|DTXSID601020740|Q67880158|(1R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene

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 : 69.040

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 3.380

Log P_o/w (XLOGP3) : 4.080

Log P_o/w (WLOGP) : 4.580

Log P_o/w (MLOGP) : 4.630

Log P_o/w (SILICOS-IT) : 3.730

Consensus Log P_o/w : 4.080

Water Solubility

Log S (ESOL) : -3.610

Solubility : 5.00E-02 mg/ml; 2.45E-04 mol/l

Class : Soluble

Log S (Ali) : -3.790

Solubility : 3.35E-02 mg/ml; 1.64E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.070

Solubility : 1.74E-01 mg/ml; 8.51E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.640

BBB permeant : 0.785

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) : -1.443

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