Potassium citrate monohydrate
| Common Name: |
Potassium citrate monohydrate |
| IUPAC Name: |
tripotassium;2-hydroxypropane-1,2,3-tricarboxylate;hydrate |
| Molecular Formula: |
C6H7K3O8 |
| SMILES: |
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[K+].[K+].[K+] |
| Inchi: |
1S/C6H8O7.3K.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1H2/q;3*+1;/p-3 |
| Inchi Key: |
PJAHUDTUZRZBKM-UHFFFAOYSA-K |
| Cas No: |
6100-05--6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
228.37 |
| Mass (g/mol) |
323.905 |
| Molar Refractivity |
71.11 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
9 |
| Rings |
|
| TPSA |
18.46 |
| Hetero Atoms |
|
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
275.00 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
|
| iLOGP |
3.89 |
| XLOGP3 |
4.48 |
| WLOGP |
4.16 |
| MLOGP |
3.28 |
| ESOL Log S |
-3.48 |
| ESOL Solubility (mg/ml) |
0.075 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.59 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.52 |
| Silicos-IT Solubility (mg/ml) |
0.07 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.51 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.174 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.632 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| 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 |
