Phytochemical Database for Neurological Disease

Phytochemical Name : Cichoralexin

Pubchem CID : 5315718

Molecular formula: C15H20O3

Molecular weight : 248.320

Canonical SMILES : CC1CCC2C(C(=O)OC2C3C1C(=O)C=C3C)C

Synonymes : Cichoralexin|Carpesia lactone|3,6,9-trimethyl-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O3

Molecular weight (g/mol) : 248.320

Num. heavy atoms : 18

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.730

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 68.890

Plasma TPSA : 43.370

Lipophilicity

Log P_o/w (iLOGP) : 2.400

Log P_o/w (XLOGP3) : 2.240

Log P_o/w (WLOGP) : 2.360

Log P_o/w (MLOGP) : 2.470

Log P_o/w (SILICOS-IT) : 2.260

Consensus Log P_o/w : 2.340

Water Solubility

Log S (ESOL) : -2.790

Solubility : 4.02E-01 mg/ml; 1.62E-03 mol/l

Class : Soluble

Log S (Ali) : -2.790

Solubility : 4.06E-01 mg/ml; 1.64E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.260

Solubility : 1.36E+00 mg/ml; 5.50E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.695

BBB permeant : 0.066

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.040

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene lactones

Parent Level 1 : Sesquiterpene lactones