Phytochemical Database for Neurological Disease

Phytochemical Name : 7-O-Methylisomucronulatol

Pubchem CID : 15689652

Molecular formula: C18H20O5

Molecular weight : 316.300

Canonical SMILES : COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1

Synonymes : 7-O-Methylisomucronulatol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H20O5

Molecular weight (g/mol) : 316.300

Num. heavy atoms : 23

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.330

Num. rotatable bonds : 4

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 86.580

Plasma TPSA : 57.150

Lipophilicity

Log P_o/w (iLOGP) : 3.290

Log P_o/w (XLOGP3) : 3.230

Log P_o/w (WLOGP) : 3.140

Log P_o/w (MLOGP) : 1.790

Log P_o/w (SILICOS-IT) : 3.450

Consensus Log P_o/w : 2.980

Water Solubility

Log S (ESOL) : -3.960

Solubility : 3.48E-02 mg/ml; 1.10E-04 mol/l

Class : Soluble

Log S (Ali) : -4.100

Solubility : 2.49E-02 mg/ml; 7.89E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.040

Solubility : 2.86E-03 mg/ml; 9.04E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.442

BBB permeant : -0.599

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : O-methylated isoflavonoids

Parent Level 1 : 7-O-methylated isoflavonoids