Phytochemical Database for Neurological Disease

Phytochemical Name : Licoagroisoflavone

Pubchem CID : 636883

Molecular formula: C20H16O5

Molecular weight : 336.300

Canonical SMILES : CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O

Synonymes : Licoagroisoflavone|CHEBI:70035|CHEMBL1689288|(2R)-4-hydroxy-6-(4-hydroxyphenyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one|Q27138375

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H16O5

Molecular weight (g/mol) : 336.300

Num. heavy atoms : 25

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.150

Num. rotatable bonds : 2

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 95.260

Plasma TPSA : 79.900

Lipophilicity

Log P_o/w (iLOGP) : 3.120

Log P_o/w (XLOGP3) : 4.330

Log P_o/w (WLOGP) : 3.750

Log P_o/w (MLOGP) : 1.640

Log P_o/w (SILICOS-IT) : 4.180

Consensus Log P_o/w : 3.400

Water Solubility

Log S (ESOL) : -4.990

Solubility : 3.40E-03 mg/ml; 1.01E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.720

Solubility : 6.37E-04 mg/ml; 1.90E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.840

Solubility : 4.84E-04 mg/ml; 1.44E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.481

BBB permeant : 0.055

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) : -2.738

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : Isoflavans

Parent Level 1 : Isoflavanones