Sodium arsenate heptahydrate
| Common Name: |
Sodium arsenate heptahydrate |
| IUPAC Name: |
disodium;hydrogen arsorate;heptahydrate |
| Molecular Formula: |
AsHNa2O4 |
| SMILES: |
O.O.O.O.O.O.O.O[As](=O)([O-])[O-].[Na+].[Na+] |
| Inchi: |
1S/AsH3O4.2Na.7H2O/c2-1(3,4)5;;;;;;;;;/h(H3,2,3,4,5);;;7*1H2/q;2*+1;;;;;;;/p-2 |
| Inchi Key: |
KOLXPEJIBITWIQ-UHFFFAOYSA-L |
| Cas No: |
10048-95-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
312.01 |
| Mass (g/mol) |
311.963 |
| Molar Refractivity |
31.37 |
| Net Charge |
|
| HBD |
|
| HBA |
8 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
148.03 |
| Hetero Atoms |
|
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
130 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
|
| iLOGP |
1.80 |
| XLOGP3 |
3.16 |
| WLOGP |
6.62 |
| MLOGP |
3.15 |
| ESOL Log S |
-2.94 |
| ESOL Solubility (mg/ml) |
0.23 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.83 |
| Ali Solubility (mg/ml) |
0.3 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.31 |
| Silicos-IT Solubility (mg/ml) |
0.99 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.28 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.758 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.795 |
| 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 |
