Phytochemical Database for Neurological Disease

Phytochemical Name : (1S,4R,10R)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one

Pubchem CID : 129317138

Molecular formula: C14H22O2

Molecular weight : 222.320

Canonical SMILES : CC1(CC2C1CCC3(C(O3)CCC2=O)C)C

Synonymes : 24173-71-5

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H22O2

Molecular weight (g/mol) : 222.320

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.930

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 64.130

Plasma TPSA : 29.600

Lipophilicity

Log P_o/w (iLOGP) : 2.620

Log P_o/w (XLOGP3) : 2.310

Log P_o/w (WLOGP) : 2.950

Log P_o/w (MLOGP) : 2.480

Log P_o/w (SILICOS-IT) : 3.390

Consensus Log P_o/w : 2.750

Water Solubility

Log S (ESOL) : -2.670

Solubility : 4.71E-01 mg/ml; 2.12E-03 mol/l

Class : Soluble

Log S (Ali) : -2.570

Solubility : 5.99E-01 mg/ml; 2.69E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.010

Solubility : 2.16E-01 mg/ml; 9.73E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.486

BBB permeant : 0.518

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) : -3.251

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Carbonyl compounds

Parent Level 1 : Ketones