Phytochemical Database for Neurological Disease

Phytochemical Name : Isoduartin

Pubchem CID : 10065329

Molecular formula: C18H20O6

Molecular weight : 332.300

Canonical SMILES : COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC

Synonymes : Isoduartin|(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan|CHEMBL510553|LMPK12080041|2',7-dihydroxy-3',4',8-trimethoxyisoflavan

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H20O6

Molecular weight (g/mol) : 332.300

Num. heavy atoms : 24

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.330

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 2

Molar Refractivity : 88.600

Plasma TPSA : 77.380

Lipophilicity

Log P_o/w (iLOGP) : 3.010

Log P_o/w (XLOGP3) : 2.880

Log P_o/w (WLOGP) : 2.840

Log P_o/w (MLOGP) : 1.240

Log P_o/w (SILICOS-IT) : 2.960

Consensus Log P_o/w : 2.590

Water Solubility

Log S (ESOL) : -3.820

Solubility : 5.02E-02 mg/ml; 1.51E-04 mol/l

Class : Soluble

Log S (Ali) : -4.160

Solubility : 2.27E-02 mg/ml; 6.84E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.460

Solubility : 1.15E-02 mg/ml; 3.47E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.540

BBB permeant : -0.443

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.747

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : O-methylated isoflavonoids

Parent Level 1 : 8-O-methylated isoflavonoids