Azanium;3-methylbutanoate
| Common Name: |
Azanium;3-methylbutanoate |
| IUPAC Name: |
azanium;3-methylbutanoate |
| Molecular Formula: |
C5H13NO2 |
| SMILES: |
CC(C)CC(=O)[O-].[NH4+] |
| Inchi: |
1S/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3 |
| Inchi Key: |
RKCHCKMAQPJXBM-UHFFFAOYSA-N |
| Cas No: |
7563-33-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
119.16 |
| Mass (g/mol) |
119.095 |
| Molar Refractivity |
31.96 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
40.13 |
| Hetero Atoms |
2 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
175.30 |
| Vapor Pressure (mmHg@25.00 °C) |
0.554 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
1.117 |
| iLOGP |
0.00 |
| XLOGP3 |
-1.85 |
| WLOGP |
0.16 |
| MLOGP |
-3.67 |
| ESOL Log S |
0.72 |
| ESOL Solubility (mg/ml) |
623 |
| ESOL Solubility (mol/l) |
5.23 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
1.53 |
| Ali Solubility (mg/ml) |
4000 |
| Ali Solubility (mol/l) |
33.6 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
-0.41 |
| Silicos-IT Solubility (mg/ml) |
46.8 |
| Silicos-IT Solubility (mol/l) |
0.39 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.34 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.488 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.786 |
| 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 |
