Phytochemical Database for Neurological Disease

Phytochemical Name : Copper salicylate

Pubchem CID : 44293845

Molecular formula: C14H12CuO6

Molecular weight : 339.790

Canonical SMILES : C1=CC=C(C(=C1)C(=O)O)O.C1=CC=C(C(=C1)C(=O)O)O.[Cu]

Synonymes : Alcusal|C14H10CuO6|Copper, bis(salicylato)-|C14-H10-Cu-O6|Bis[2-(hydroxy-?O)benzoato-?O]copper|copper salicylate|Copper, bis[2-(hydroxy-.kappa.O)benzoato-.kappa.O]-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H12CuO6

Molecular weight (g/mol) : 339.790

Num. heavy atoms : 21

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.000

Num. rotatable bonds : 2

Num. H-bond acceptors : 6

Num. H-bond donors : 4

Molar Refractivity : 70.850

Plasma TPSA : 115.060

Lipophilicity

Log P_o/w (iLOGP) : -37.030

Log P_o/w (XLOGP3) : 2.180

Log P_o/w (WLOGP) : 2.180

Log P_o/w (MLOGP) : 1.580

Log P_o/w (SILICOS-IT) : 0.740

Consensus Log P_o/w : -6.070

Water Solubility

Log S (ESOL) : -3.610

Solubility : 8.32E-02 mg/ml; 2.45E-04 mol/l

Class : Soluble

Log S (Ali) : -4.230

Solubility : 2.00E-02 mg/ml; 5.89E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -1.170

Solubility : 2.31E+01 mg/ml; 6.81E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 24.667

BBB permeant : -1.127

P-gp substrate : Yes

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) : -2.735

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Benzoic acids and derivatives

Parent Level 1 : Hydroxybenzoic acid derivatives