Sodium 4-Aminophenylarsonate
| Common Name: |
Sodium 4-Aminophenylarsonate |
| IUPAC Name: |
disodium;4-arsonatoaniline |
| Molecular Formula: |
C6H7AsNNaO3 |
| SMILES: |
C1=CC(=CC=C1N)[As](=O)([O-])[O-].[Na+].[Na+] |
| Inchi: |
1S/C6H8AsNO3.2Na/c8-6-3-1-5(2-4-6)7(9,10)11;;/h1-4H,8H2,(H2,9,10,11);;/q;2*+1/p-2 |
| Inchi Key: |
KTNGTQHYNOLPSF-UHFFFAOYSA-L |
| Cas No: |
127-85-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
261.02 |
| Mass (g/mol) |
260.936 |
| Molar Refractivity |
38.29 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
89.21 |
| Hetero Atoms |
|
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
|
| iLOGP |
0.00 |
| XLOGP3 |
-0.41 |
| WLOGP |
-0.29 |
| MLOGP |
-1.30 |
| ESOL Log S |
-1.48 |
| ESOL Solubility (mg/ml) |
8.73 |
| ESOL Solubility (mol/l) |
0.034 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.00 |
| Ali Solubility (mg/ml) |
26.2 |
| Ali Solubility (mol/l) |
0.1 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.06 |
| Silicos-IT Solubility (mg/ml) |
22.5 |
| Silicos-IT Solubility (mol/l) |
0.09 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.18 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.579 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.638 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
