Phytochemical Database for Neurological Disease

Phytochemical Name : Oxyphyllenone A

Pubchem CID : 10262534

Molecular formula: C12H18O3

Molecular weight : 210.270

Canonical SMILES : CC12CCC(C(C1=CC(=O)CC2)(C)O)O

Synonymes : OXYPHYLLENONE A|363610-34-8|Oxphyllenone A|CHEMBL71537|AKOS032962799|(4AR,7R,8R)-7,8-DIHYDROXY-4A,8-DIMETHYL-4,5,6,7-TETRAHYDRO-3H-NAPHTHALEN-2-ONE

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H18O3

Molecular weight (g/mol) : 210.270

Num. heavy atoms : 15

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.750

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 57.400

Plasma TPSA : 57.530

Lipophilicity

Log P_o/w (iLOGP) : 1.700

Log P_o/w (XLOGP3) : -0.010

Log P_o/w (WLOGP) : 1.190

Log P_o/w (MLOGP) : 0.960

Log P_o/w (SILICOS-IT) : 1.750

Consensus Log P_o/w : 1.120

Water Solubility

Log S (ESOL) : -1.140

Solubility : 1.53E+01 mg/ml; 7.29E-02 mol/l

Class : Very soluble

Log S (Ali) : -0.750

Solubility : 3.75E+01 mg/ml; 1.78E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.670

Solubility : 4.45E+00 mg/ml; 2.12E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 80.965

BBB permeant : -0.264

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) : -4.272

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Carbonyl compounds

Parent Level 1 : Ketones