2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-
| Common Name: |
2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- |
| IUPAC Name: |
3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one |
| Molecular Formula: |
C8H7N3O5 |
| SMILES: |
C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-] |
| Inchi: |
1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2 |
| Inchi Key: |
PLHJDBGFXBMTGZ-UHFFFAOYSA-N |
| Cas No: |
67-45-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
225.16 |
| Mass (g/mol) |
225.039 |
| Molar Refractivity |
56.97 |
| Net Charge |
|
| HBD |
|
| HBA |
6 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
100.86 |
| Hetero Atoms |
8 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
255 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.25 |
| LogP |
0.974 |
| iLOGP |
1.45 |
| XLOGP3 |
-0.05 |
| WLOGP |
0.59 |
| MLOGP |
-0.23 |
| ESOL Log S |
-1.24 |
| ESOL Solubility (mg/ml) |
13 |
| ESOL Solubility (mol/l) |
0.058 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.62 |
| Ali Solubility (mg/ml) |
5.43 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.89 |
| Silicos-IT Solubility (mg/ml) |
29.1 |
| Silicos-IT Solubility (mol/l) |
0.13 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.708 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.918 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| 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 |
