Phytochemical Database for Neurological Disease

Phytochemical Name : Castillicetin

Pubchem CID : 102394640

Molecular formula: C24H16O10

Molecular weight : 464.400

Canonical SMILES : C1=CC(=C(C=C1C=CC(=O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O

Synonymes : Castillicetin

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C24H16O10

Molecular weight (g/mol) : 464.400

Num. heavy atoms : 34

Num. arom. heavy atoms : 22

Fraction Csp3 : 0.000

Num. rotatable bonds : 5

Num. H-bond acceptors : 10

Num. H-bond donors : 6

Molar Refractivity : 121.170

Plasma TPSA : 177.890

Lipophilicity

Log P_o/w (iLOGP) : 1.830

Log P_o/w (XLOGP3) : 3.650

Log P_o/w (WLOGP) : 3.200

Log P_o/w (MLOGP) : 0.160

Log P_o/w (SILICOS-IT) : 2.710

Consensus Log P_o/w : 2.310

Water Solubility

Log S (ESOL) : -5.170

Solubility : 3.16E-03 mg/ml; 6.80E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.070

Solubility : 3.91E-05 mg/ml; 8.42E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.840

Solubility : 6.77E-03 mg/ml; 1.46E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 72.173

BBB permeant : -1.575

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : Yes

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 : Flavones