Phytochemical Database for Neurological Disease

Phytochemical Name : Bilobanol

Pubchem CID : 163184092

Molecular formula: C16H22O6

Molecular weight : 310.340

Canonical SMILES : CC1=CCC(C(C1=O)O)(C2=CC(OC2=O)(CC(C)C)OC)O

Synonymes : Bilobanol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H22O6

Molecular weight (g/mol) : 310.340

Num. heavy atoms : 22

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.620

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 2

Molar Refractivity : 78.820

Plasma TPSA : 93.060

Lipophilicity

Log P_o/w (iLOGP) : 2.160

Log P_o/w (XLOGP3) : 0.830

Log P_o/w (WLOGP) : 0.870

Log P_o/w (MLOGP) : 0.130

Log P_o/w (SILICOS-IT) : 1.910

Consensus Log P_o/w : 1.180

Water Solubility

Log S (ESOL) : -2.020

Solubility : 2.94E+00 mg/ml; 9.48E-03 mol/l

Class : Soluble

Log S (Ali) : -2.370

Solubility : 1.33E+00 mg/ml; 4.30E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.000

Solubility : 3.10E+00 mg/ml; 9.98E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 79.139

BBB permeant : -0.408

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) : -3.838

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Ethers

Parent Level 1 : Acetals