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Copper gluconate

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Copper gluconate
IUPAC Name: copper;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
Molecular Formula: C12H22CuO14
SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Cu+2]
Inchi: 1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
Inchi Key: OCUCCJIRFHNWBP-IYEMJOQQSA-L
Cas No: 527-09-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 10692
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 453.84
Mass (g/mol) 453.031
Molar Refractivity 73.19
Net Charge
HBD 10
HBA 14
Rt Bonds 10
Rings
TPSA 282.56
Hetero Atoms
Heavy Atoms 27
Aromatic Heavy Atoms 0
Melting Point (°C) 155-157
Boiling Point (°C@760.00mm Hg) 673.00 to 674.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP
iLOGP -43.75
XLOGP3 -6.73
WLOGP -9.66
MLOGP -5.66
ESOL Log S 2.25
ESOL Solubility (mg/ml) 80000
ESOL Solubility (mol/l) 176
ESOL Class: esol_class Highly soluble
Ali Log S 1.50
Ali Solubility (mg/ml) 14300
Ali Solubility (mol/l) 31.5
Ali Class Highly soluble
Silicos-IT LogSw 3.02
Silicos-IT Solubility (mg/ml) 472000
Silicos-IT Solubility (mol/l) 1040
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -13.85
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.283
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.36
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0