Phytochemical Database for Neurological Disease

Phytochemical Name : Divaricatol

Pubchem CID : 9974111

Molecular formula: C17H18O7

Molecular weight : 334.300

Canonical SMILES : CC(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C

Synonymes : Divaricatol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H18O7

Molecular weight (g/mol) : 334.300

Num. heavy atoms : 24

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.210

Num. rotatable bonds : 3

Num. H-bond acceptors : 7

Num. H-bond donors : 2

Molar Refractivity : 88.560

Plasma TPSA : 40.580

Lipophilicity

Log P_o/w (iLOGP) : 3.550

Log P_o/w (XLOGP3) : 4.230

Log P_o/w (WLOGP) : 3.760

Log P_o/w (MLOGP) : 2.790

Log P_o/w (SILICOS-IT) : 4.630

Consensus Log P_o/w : 3.790

Water Solubility

Log S (ESOL) : -4.660

Solubility : 6.71E-03 mg/ml; 2.18E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.790

Solubility : 4.95E-03 mg/ml; 1.61E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.890

Solubility : 3.93E-05 mg/ml; 1.28E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 85.889

BBB permeant : -0.621

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) : -2.843

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzopyrans

Subclass : 1-benzopyrans

Parent Level 1 : Pyranochromenes