Phytochemical Database for Neurological Disease

Phytochemical Name : Formic acid, copper salt

Pubchem CID : 44152240

Molecular formula: CH2CuO2

Molecular weight : 109.570

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

Synonymes : Formic acid, copper salt|EINECS 240-048-1|15907-03-6|CH2O2.xCu|C-H2-O2.x-Cu|formic acid copper|Formic acid--copper (1/1)|SCHEMBL139242|DTXSID90936041

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : CH2CuO2

Molecular weight (g/mol) : 109.570

Num. heavy atoms : 4

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.000

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 9.080

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : -38.910

Log P_o/w (XLOGP3) : -0.200

Log P_o/w (WLOGP) : -0.300

Log P_o/w (MLOGP) : -1.130

Log P_o/w (SILICOS-IT) : -0.230

Consensus Log P_o/w : -8.160

Water Solubility

Log S (ESOL) : -0.390

Solubility : 4.43E+01 mg/ml; 4.04E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.130

Solubility : 8.18E+01 mg/ml; 7.47E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : 0.970

Solubility : 1.03E+03 mg/ml; 9.40E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.060

BBB permeant : -0.346

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) : -2.923

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic acids and derivatives

Class : Carboxylic acids and derivatives

Subclass : Carboxylic acids

Parent Level 1 : Carboxylic acids