Phytochemical Database for Neurological Disease

Phytochemical Name : (1R,5R,6S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene

Pubchem CID : 138114296

Molecular formula: C15H24

Molecular weight : 204.350

Canonical SMILES : CC1CCC(C2C13C2C(=CC3)C)C(C)C

Synonymes :

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 : 1

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 67.140

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 3.410

Log P_o/w (XLOGP3) : 4.470

Log P_o/w (WLOGP) : 4.270

Log P_o/w (MLOGP) : 5.650

Log P_o/w (SILICOS-IT) : 3.730

Consensus Log P_o/w : 4.310

Water Solubility

Log S (ESOL) : -3.860

Solubility : 2.84E-02 mg/ml; 1.39E-04 mol/l

Class : Soluble

Log S (Ali) : -4.190

Solubility : 1.32E-02 mg/ml; 6.46E-05 mol/l

Class : Moderately 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) : 95.964

BBB permeant : 0.860

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) : -1.997

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