SodiuM L-GlutaMate Monohydrate
| Common Name: |
SodiuM L-GlutaMate Monohydrate |
| IUPAC Name: |
disodium;(2S)-2-aminopentanedioate;hydrate |
| Molecular Formula: |
C5H9NNa2O5 |
| SMILES: |
C(CC(=O)[O-])[C@@H](C(=O)[O-])N.O.[Na+].[Na+] |
| Inchi: |
1S/C5H9NO4.2Na.H2O/c6-3(5(9)10)1-2-4(7)8;;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;;1H2/q;2*+1;/p-2/t3-;;;/m0.../s1 |
| Inchi Key: |
BIQSIHSUENWJGR-LHWPGRLPSA-L |
| Cas No: |
6106-04--3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
209.11 |
| Mass (g/mol) |
209.028 |
| Molar Refractivity |
31.56 |
| Net Charge |
|
| HBD |
2 |
| HBA |
6 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
115.51 |
| Hetero Atoms |
|
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
232 |
| Boiling Point (°C@760.00mm Hg) |
333.00 to 335.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000025 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
|
| iLOGP |
-16.74 |
| XLOGP3 |
-4.16 |
| WLOGP |
-3.47 |
| MLOGP |
-3.99 |
| ESOL Log S |
1.75 |
| ESOL Solubility (mg/ml) |
11700 |
| ESOL Solubility (mol/l) |
56 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
2.34 |
| Ali Solubility (mg/ml) |
45700 |
| Ali Solubility (mol/l) |
219 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
0.89 |
| Silicos-IT Solubility (mg/ml) |
1640 |
| Silicos-IT Solubility (mol/l) |
7.83 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-10.53 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.19 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.473 |
| 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 |
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 |
