Phytochemical Database for Neurological Disease

Phytochemical Name : 8-Isopentenyl-kaempferol

Pubchem CID : 129716399

Molecular formula: C20H18O6

Molecular weight : 354.400

Canonical SMILES : CC(C)C=CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O

Synonymes : 8-Isopentenyl-kaempferol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H18O6

Molecular weight (g/mol) : 354.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.150

Num. rotatable bonds : 3

Num. H-bond acceptors : 6

Num. H-bond donors : 4

Molar Refractivity : 100.520

Plasma TPSA : 111.130

Lipophilicity

Log P_o/w (iLOGP) : 2.750

Log P_o/w (XLOGP3) : 4.290

Log P_o/w (WLOGP) : 3.840

Log P_o/w (MLOGP) : 1.090

Log P_o/w (SILICOS-IT) : 3.720

Consensus Log P_o/w : 3.140

Water Solubility

Log S (ESOL) : -5.000

Solubility : 3.57E-03 mg/ml; 1.01E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.340

Solubility : 1.63E-04 mg/ml; 4.61E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.700

Solubility : 7.09E-03 mg/ml; 2.00E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 82.706

BBB permeant : -1.243

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

Parent Level 1 :