Phytochemical Database for Neurological Disease

Phytochemical Name : Wallichilide

Pubchem CID : 10873344

Molecular formula: C25H32O5

Molecular weight : 412.500

Canonical SMILES : CCCCC(=O)C12CCC(C=C1C(=O)OC)C3C2C4=C(CC3)C(=CCCC)OC4=O

Synonymes : Wallichilide

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C25H32O5

Molecular weight (g/mol) : 412.500

Num. heavy atoms : 30

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.640

Num. rotatable bonds : 8

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 114.920

Plasma TPSA : 69.670

Lipophilicity

Log P_o/w (iLOGP) : 4.090

Log P_o/w (XLOGP3) : 4.280

Log P_o/w (WLOGP) : 4.820

Log P_o/w (MLOGP) : 3.610

Log P_o/w (SILICOS-IT) : 5.320

Consensus Log P_o/w : 4.420

Water Solubility

Log S (ESOL) : -4.570

Solubility : 1.12E-02 mg/ml; 2.72E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.460

Solubility : 1.44E-03 mg/ml; 3.50E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.170

Solubility : 2.79E-03 mg/ml; 6.76E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.324

BBB permeant : -0.414

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.939

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic acids and derivatives

Class : Keto acids and derivatives

Subclass : Gamma-keto acids and derivatives

Parent Level 1 : Gamma-keto acids and derivatives