Phytochemical Database for Neurological Disease

Phytochemical Name : Hemerocallone

Pubchem CID : 5318001

Molecular formula: C19H16O7

Molecular weight : 356.300

Canonical SMILES : COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4

Synonymes : Hemerocallone|5,2',5'-Trimethoxy-6,7-methylenedioxyisoflavone|LMPK12050364

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H16O7

Molecular weight (g/mol) : 356.300

Num. heavy atoms : 26

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.210

Num. rotatable bonds : 4

Num. H-bond acceptors : 7

Num. H-bond donors : 0

Molar Refractivity : 93.460

Plasma TPSA : 76.360

Lipophilicity

Log P_o/w (iLOGP) : 3.320

Log P_o/w (XLOGP3) : 2.910

Log P_o/w (WLOGP) : 3.210

Log P_o/w (MLOGP) : 0.810

Log P_o/w (SILICOS-IT) : 3.960

Consensus Log P_o/w : 2.840

Water Solubility

Log S (ESOL) : -4.070

Solubility : 3.01E-02 mg/ml; 8.44E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.170

Solubility : 2.38E-02 mg/ml; 6.69E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.220

Solubility : 2.14E-04 mg/ml; 6.01E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.878

BBB permeant : -0.940

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.657

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : O-methylated isoflavonoids

Parent Level 1 : 3'-O-methylated isoflavonoids