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Potassium gluconate

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Potassium gluconate
IUPAC Name: potassium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
Molecular Formula: C6H11KO7
SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[K+]
Inchi: 1S/C6H12O7.K/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
Inchi Key: HLCFGWHYROZGBI-JJKGCWMISA-M
Cas No: 299-27-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 1
Egan Violations 1
Muegge Violations 1

Cross References

PubChem: 16760467
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 234.25
Mass (g/mol) 234.014
Molar Refractivity 36.59
Net Charge
HBD 5
HBA 7
Rt Bonds 5
Rings
TPSA 141.28
Hetero Atoms
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 83
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP
iLOGP -9.65
XLOGP3 -3.37
WLOGP -4.83
MLOGP -2.90
ESOL Log S 1.16
ESOL Solubility (mg/ml) 3390
ESOL Solubility (mol/l) 14.5
ESOL Class: esol_class Highly soluble
Ali Log S 0.98
Ali Solubility (mg/ml) 2230
Ali Solubility (mol/l) 9.53
Ali Class Highly soluble
Silicos-IT LogSw 3.02
Silicos-IT Solubility (mg/ml) 244000
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) -10.12
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.22
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.739
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