Monosodium aurothiomalate
| Common Name: |
Monosodium aurothiomalate |
| IUPAC Name: |
sodium;gold(1+);4-hydroxy-4-oxo-2-sulfidobutanoate |
| Molecular Formula: |
C4H3AuNa2O4S |
| SMILES: |
C(C(C(=O)[O-])[S-])C(=O)O.[Na+].[Au+] |
| Inchi: |
1S/C4H6O4S.Au.Na/c5-3(6)1-2(9)4(7)8;;/h2,9H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2 |
| Inchi Key: |
LTEMOXGFFHXNNS-UHFFFAOYSA-L |
| Cas No: |
12244-57-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
368.09 |
| Mass (g/mol) |
367.939 |
| Molar Refractivity |
29.25 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
77.43 |
| Hetero Atoms |
|
| Heavy Atoms |
11 |
| 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 |
0.00 |
| XLOGP3 |
-0.36 |
| WLOGP |
-1.88 |
| MLOGP |
-0.54 |
| ESOL Log S |
-1.70 |
| ESOL Solubility (mg/ml) |
7.39 |
| ESOL Solubility (mol/l) |
0.02 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.80 |
| Ali Solubility (mg/ml) |
57.8 |
| Ali Solubility (mol/l) |
0.16 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
0.83 |
| Silicos-IT Solubility (mg/ml) |
2470 |
| Silicos-IT Solubility (mol/l) |
6.71 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.80 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.139 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.464 |
| 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 |
