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 |