Phytochemical Database for Neurological Disease

Phytochemical Name : Thujopsadiene

Pubchem CID : 6428961

Molecular formula: C15H22

Molecular weight : 202.330

Canonical SMILES : CC1=CCC2(CC=CC(C23C1C3)(C)C)C

Synonymes : Thujopsadiene|Q67880107

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22

Molecular weight (g/mol) : 202.330

Num. heavy atoms : 15

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.730

Num. rotatable bonds : 0

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 66.150

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 3.090

Log P_o/w (XLOGP3) : 4.200

Log P_o/w (WLOGP) : 4.340

Log P_o/w (MLOGP) : 4.630

Log P_o/w (SILICOS-IT) : 3.900

Consensus Log P_o/w : 4.030

Water Solubility

Log S (ESOL) : -3.740

Solubility : 3.68E-02 mg/ml; 1.82E-04 mol/l

Class : Soluble

Log S (Ali) : -3.910

Solubility : 2.49E-02 mg/ml; 1.23E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.500

Solubility : 6.40E-02 mg/ml; 3.16E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.940

BBB permeant : 0.780

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.776

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