Phytochemical Database for Neurological Disease

Phytochemical Name : Bilobanone

Pubchem CID : 5315457

Molecular formula: C15H20O2

Molecular weight : 232.320

Canonical SMILES : CC1=CCC(CC1=O)C2=COC(=C2)CC(C)C

Synonymes : Bilobanone|17015-33-7|DTXSID001167722|(5S)-2-Methyl-5-[5-(2-methylpropyl)-3-furanyl]-2-cyclohexen-1-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O2

Molecular weight (g/mol) : 232.320

Num. heavy atoms : 17

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.530

Num. rotatable bonds : 3

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 69.520

Plasma TPSA : 30.210

Lipophilicity

Log P_o/w (iLOGP) : 3.020

Log P_o/w (XLOGP3) : 3.350

Log P_o/w (WLOGP) : 3.870

Log P_o/w (MLOGP) : 2.400

Log P_o/w (SILICOS-IT) : 4.150

Consensus Log P_o/w : 3.360

Water Solubility

Log S (ESOL) : -3.410

Solubility : 9.03E-02 mg/ml; 3.89E-04 mol/l

Class : Soluble

Log S (Ali) : -3.660

Solubility : 5.06E-02 mg/ml; 2.18E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.310

Solubility : 1.14E-02 mg/ml; 4.90E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.799

BBB permeant : 0.463

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.969

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Carbonyl compounds

Parent Level 1 : Ketones