Phytochemical Database for Neurological Disease

Phytochemical Name : Divaricatacid

Pubchem CID : 101866715

Molecular formula: C16H16O7

Molecular weight : 320.290

Canonical SMILES : CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)C(=O)O)O

Synonymes : Divaricatacid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H16O7

Molecular weight (g/mol) : 320.290

Num. heavy atoms : 23

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.470

Num. rotatable bonds : 3

Num. H-bond acceptors : 7

Num. H-bond donors : 2

Molar Refractivity : 68.740

Plasma TPSA : 13.140

Lipophilicity

Log P_o/w (iLOGP) : 3.170

Log P_o/w (XLOGP3) : 4.650

Log P_o/w (WLOGP) : 4.070

Log P_o/w (MLOGP) : 3.330

Log P_o/w (SILICOS-IT) : 4.690

Consensus Log P_o/w : 3.980

Water Solubility

Log S (ESOL) : -4.210

Solubility : 1.33E-02 mg/ml; 6.17E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.650

Solubility : 4.82E-03 mg/ml; 2.23E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.540

Solubility : 6.25E-03 mg/ml; 2.89E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 62.803

BBB permeant : -0.382

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) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzopyrans

Subclass : 1-benzopyrans

Parent Level 1 : Chromones