2-[(5-Nitro-2-furanyl)methylene]-hydrazinecarboxamide
| Common Name: |
2-[(5-Nitro-2-furanyl)methylene]-hydrazinecarboxamide |
| IUPAC Name: |
[(5-nitrofuran-2-yl)methylideneamino]urea |
| Molecular Formula: |
C6H6N4O4 |
| SMILES: |
C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N |
| Inchi: |
1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11) |
| Inchi Key: |
IAIWVQXQOWNYOU-UHFFFAOYSA-N |
| Cas No: |
59-87-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
198.14 |
| Mass (g/mol) |
198.039 |
| Molar Refractivity |
47.09 |
| Net Charge |
|
| HBD |
2 |
| HBA |
5 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
126.44 |
| Hetero Atoms |
8 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
238 |
| Boiling Point (°C@760.00mm Hg) |
236-240 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
0.19 |
| iLOGP |
-0.40 |
| XLOGP3 |
0.23 |
| WLOGP |
0.19 |
| MLOGP |
-0.92 |
| ESOL Log S |
-1.21 |
| ESOL Solubility (mg/ml) |
12.1 |
| ESOL Solubility (mol/l) |
0.061 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.45 |
| Ali Solubility (mg/ml) |
0.71 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-0.73 |
| Silicos-IT Solubility (mg/ml) |
36.7 |
| Silicos-IT Solubility (mol/l) |
0.19 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.35 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.806 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.208 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| 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 |
