Phytochemical Database for Neurological Disease

Phytochemical Name : (1S,2S,7S,8S)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene

Pubchem CID : 91753627

Molecular formula: C15H24

Molecular weight : 204.350

Canonical SMILES : CC1=CCC2C3C1C2(CCCC3(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 : 0

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 66.880

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 3.250

Log P_o/w (XLOGP3) : 4.620

Log P_o/w (WLOGP) : 4.420

Log P_o/w (MLOGP) : 5.650

Log P_o/w (SILICOS-IT) : 3.910

Consensus Log P_o/w : 4.370

Water Solubility

Log S (ESOL) : -4.020

Solubility : 1.96E-02 mg/ml; 9.60E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.350

Solubility : 9.23E-03 mg/ml; 4.51E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.520

Solubility : 6.19E-02 mg/ml; 3.03E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.793

BBB permeant : 0.802

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) : -1.988

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