2-Cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)acetamide
| Common Name: |
2-Cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)acetamide |
| IUPAC Name: |
2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide |
| Molecular Formula: |
C7H10N4O3 |
| SMILES: |
CCNC(=O)NC(=O)C(=NOC)C#N |
| Inchi: |
1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13) |
| Inchi Key: |
XERJKGMBORTKEO-UHFFFAOYSA-N |
| Cas No: |
166900-80-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
198.18 |
| Mass (g/mol) |
198.075 |
| Molar Refractivity |
46.67 |
| Net Charge |
|
| HBD |
2 |
| HBA |
5 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
103.58 |
| Hetero Atoms |
7 |
| Heavy Atoms |
14 |
| 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 |
0.43 |
| LogP |
-0.642 |
| iLOGP |
-0.30 |
| XLOGP3 |
0.59 |
| WLOGP |
-0.64 |
| MLOGP |
-1.22 |
| ESOL Log S |
-1.04 |
| ESOL Solubility (mg/ml) |
17.9 |
| ESOL Solubility (mol/l) |
0.09 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.34 |
| Ali Solubility (mg/ml) |
0.91 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-0.98 |
| Silicos-IT Solubility (mg/ml) |
20.5 |
| Silicos-IT Solubility (mol/l) |
0.1 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.09 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.064 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.812 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| 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 |
