Phytochemical Database for Neurological Disease

Phytochemical Name : 6-Hydroxykaempferol

Pubchem CID : 5281638

Molecular formula: C15H10O7

Molecular weight : 302.230

Canonical SMILES : C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O

Synonymes : 6-Hydroxykaempferol|4324-55-4|3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one|SCHEMBL674949|CHEMBL455504|DTXSID30415163|LMPK12112860|HY-116750|CS-0066458

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H10O7

Molecular weight (g/mol) : 302.230

Num. heavy atoms : 22

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.000

Num. rotatable bonds : 1

Num. H-bond acceptors : 7

Num. H-bond donors : 5

Molar Refractivity : 78.030

Plasma TPSA : 131.360

Lipophilicity

Log P_o/w (iLOGP) : 1.870

Log P_o/w (XLOGP3) : 1.540

Log P_o/w (WLOGP) : 1.990

Log P_o/w (MLOGP) : -0.560

Log P_o/w (SILICOS-IT) : 1.540

Consensus Log P_o/w : 1.280

Water Solubility

Log S (ESOL) : -3.160

Solubility : 2.11E-01 mg/ml; 6.98E-04 mol/l

Class : Soluble

Log S (Ali) : -3.910

Solubility : 3.74E-02 mg/ml; 1.24E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.240

Solubility : 1.73E-01 mg/ml; 5.73E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 62.764

BBB permeant : -1.489

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavones

Parent Level 1 : Flavonols