Ammonium hydrogen tartrate
| Common Name: |
Ammonium hydrogen tartrate |
| IUPAC Name: |
azanium;2,3,4-trihydroxy-4-oxobutanoate |
| Molecular Formula: |
C4H9NO6 |
| SMILES: |
C(C(C(=O)[O-])O)(C(=O)O)O.[NH4+] |
| Inchi: |
1S/C4H6O6.H3N/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);1H3 |
| Inchi Key: |
ZMFVLYPTTFPBNG-UHFFFAOYSA-N |
| Cas No: |
3095-65-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
167.12 |
| Mass (g/mol) |
167.043 |
| Molar Refractivity |
31.25 |
| Net Charge |
|
| HBD |
4 |
| HBA |
6 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
117.89 |
| 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 |
-4.89 |
| WLOGP |
-3.08 |
| MLOGP |
-6.67 |
| ESOL Log S |
2.40 |
| ESOL Solubility (mg/ml) |
42200 |
| ESOL Solubility (mol/l) |
253 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
3.05 |
| Ali Solubility (mg/ml) |
186000 |
| Ali Solubility (mol/l) |
1120 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
2.44 |
| Silicos-IT Solubility (mg/ml) |
46500 |
| Silicos-IT Solubility (mol/l) |
278 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-10.79 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.454 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.863 |
| 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 |
