Phytochemical Database for Neurological Disease

Phytochemical Name : Vitetrifolin G

Pubchem CID : 10892069

Molecular formula: C20H32O2

Molecular weight : 304.500

Canonical SMILES : CC1C(C=C2C(=CCCC2(C)C)C1(C)CCC(C)(C=C)O)O

Synonymes : VITETRIFOLIN G|CHEMBL2436604|(2S)-3beta,4alpha,8,8-Tetramethyl-4-(3-methyl-3-hydroxy-4-pentenyl)-2,3,4,6,7,8-hexahydronaphthalene-2alpha-ol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H32O2

Molecular weight (g/mol) : 304.500

Num. heavy atoms : 22

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.700

Num. rotatable bonds : 4

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 94.450

Plasma TPSA : 40.460

Lipophilicity

Log P_o/w (iLOGP) : 3.450

Log P_o/w (XLOGP3) : 3.900

Log P_o/w (WLOGP) : 4.390

Log P_o/w (MLOGP) : 3.730

Log P_o/w (SILICOS-IT) : 4.220

Consensus Log P_o/w : 3.940

Water Solubility

Log S (ESOL) : -3.920

Solubility : 3.65E-02 mg/ml; 1.20E-04 mol/l

Class : Soluble

Log S (Ali) : -4.450

Solubility : 1.09E-02 mg/ml; 3.57E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.750

Solubility : 5.39E-02 mg/ml; 1.77E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.010

BBB permeant : 0.265

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.873

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Tertiary alcohols