Phytochemical Database for Neurological Disease

Phytochemical Name : 4-Methoxymaackiain

Pubchem CID : 5318269

Molecular formula: C17H14O6

Molecular weight : 314.290

Canonical SMILES : COC1=C(C=CC2=C1OCC3C2OC4=CC5=C(C=C34)OCO5)O

Synonymes : 4-Methoxymaackiain|LMPK12070081

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H14O6

Molecular weight (g/mol) : 314.290

Num. heavy atoms : 23

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.290

Num. rotatable bonds : 1

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 79.230

Plasma TPSA : 66.380

Lipophilicity

Log P_o/w (iLOGP) : 2.990

Log P_o/w (XLOGP3) : 2.580

Log P_o/w (WLOGP) : 2.410

Log P_o/w (MLOGP) : 1.410

Log P_o/w (SILICOS-IT) : 2.610

Consensus Log P_o/w : 2.400

Water Solubility

Log S (ESOL) : -3.730

Solubility : 5.80E-02 mg/ml; 1.84E-04 mol/l

Class : Soluble

Log S (Ali) : -3.620

Solubility : 7.50E-02 mg/ml; 2.39E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.040

Solubility : 2.83E-02 mg/ml; 9.02E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.530

BBB permeant : -0.475

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.831

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : Furanoisoflavonoids

Parent Level 1 : Pterocarpans