Phytochemical Database for Neurological Disease

Phytochemical Name : 8-Prenyl-5,7,4'-trihydroxyisoflavone

Pubchem CID : 25246032

Molecular formula: C20H17O5-

Molecular weight : 337.300

Canonical SMILES : CC(=CCC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)[O-])C

Synonymes : 8-prenyl-5,7,4'-trihydroxyisoflavone

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H17O5-

Molecular weight (g/mol) : 337.300

Num. heavy atoms : 25

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.150

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 95.820

Plasma TPSA : 93.730

Lipophilicity

Log P_o/w (iLOGP) : 3.060

Log P_o/w (XLOGP3) : 4.590

Log P_o/w (WLOGP) : 4.520

Log P_o/w (MLOGP) : 1.640

Log P_o/w (SILICOS-IT) : 4.210

Consensus Log P_o/w : 3.600

Water Solubility

Log S (ESOL) : -5.100

Solubility : 2.69E-03 mg/ml; 7.96E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.280

Solubility : 1.76E-04 mg/ml; 5.22E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.640

Solubility : 7.71E-04 mg/ml; 2.29E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 90.307

BBB permeant : -0.279

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 : No

Log Kp (skin permeation) : -2.740

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : Isoflav-2-enes

Parent Level 1 : Isoflavones