L-Ascorbic acid, sodium salt
| Common Name: |
L-Ascorbic acid, sodium salt |
| IUPAC Name: |
sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-olate |
| Molecular Formula: |
C6H7NaO6 |
| SMILES: |
C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+] |
| Inchi: |
1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1 |
| Inchi Key: |
PPASLZSBLFJQEF-UHFFFAOYSA-M |
| Cas No: |
7317-67-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
198.11 |
| Mass (g/mol) |
198.014 |
| Molar Refractivity |
33.18 |
| Net Charge |
|
| HBD |
3 |
| HBA |
6 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
110.05 |
| Hetero Atoms |
|
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
|
| iLOGP |
-6.11 |
| XLOGP3 |
-1.64 |
| WLOGP |
-1.53 |
| MLOGP |
-2.60 |
| ESOL Log S |
0.10 |
| ESOL Solubility (mg/ml) |
248 |
| ESOL Solubility (mol/l) |
1.25 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
-0.16 |
| Ali Solubility (mg/ml) |
137 |
| Ali Solubility (mol/l) |
0.69 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
1.49 |
| Silicos-IT Solubility (mg/ml) |
6140 |
| Silicos-IT Solubility (mol/l) |
31 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.67 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.113 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.669 |
| 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 |
