4-Aminoisoxazolidin-3-one
| Common Name: |
4-Aminoisoxazolidin-3-one |
| IUPAC Name: |
4-amino-1,2-oxazolidin-3-one |
| Molecular Formula: |
C3H6N2O2 |
| SMILES: |
C1C(C(=O)NO1)N |
| Inchi: |
1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6) |
| Inchi Key: |
DYDCUQKUCUHJBH-UHFFFAOYSA-N |
| Cas No: |
68-39-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
4 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
102.09 |
| Mass (g/mol) |
102.043 |
| Molar Refractivity |
25.13 |
| Net Charge |
|
| HBD |
2 |
| HBA |
3 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
64.35 |
| Hetero Atoms |
4 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
155.00 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
-0.785 |
| iLOGP |
0.53 |
| XLOGP3 |
-1.51 |
| WLOGP |
-2.01 |
| MLOGP |
-1.68 |
| ESOL Log S |
0.48 |
| ESOL Solubility (mg/ml) |
307 |
| ESOL Solubility (mol/l) |
3.01 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.66 |
| Ali Solubility (mg/ml) |
471 |
| Ali Solubility (mol/l) |
4.62 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
0.27 |
| Silicos-IT Solubility (mg/ml) |
192 |
| Silicos-IT Solubility (mol/l) |
1.88 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.99 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.16 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.269 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
