Phytochemical Database for Neurological Disease

Phytochemical Name : 3,9,10-Trimethoxypterocarpan

Pubchem CID : 15689655

Molecular formula: C18H18O5

Molecular weight : 314.300

Canonical SMILES : COC1=CC2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)OC)OC

Synonymes : 3,9-Di-O-methylnissolin|3,9,10-TRIMETHOXYPTEROCARPAN|Q63399224

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H18O5

Molecular weight (g/mol) : 314.300

Num. heavy atoms : 23

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.330

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 84.130

Plasma TPSA : 46.150

Lipophilicity

Log P_o/w (iLOGP) : 3.320

Log P_o/w (XLOGP3) : 2.910

Log P_o/w (WLOGP) : 3.000

Log P_o/w (MLOGP) : 1.790

Log P_o/w (SILICOS-IT) : 3.300

Consensus Log P_o/w : 2.860

Water Solubility

Log S (ESOL) : -3.810

Solubility : 4.87E-02 mg/ml; 1.55E-04 mol/l

Class : Soluble

Log S (Ali) : -3.540

Solubility : 9.06E-02 mg/ml; 2.88E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.120

Solubility : 2.37E-03 mg/ml; 7.53E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.483

BBB permeant : 0.012

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.668

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : Furanoisoflavonoids

Parent Level 1 : Pterocarpans