N-[1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
| Common Name: |
N-[1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide |
| IUPAC Name: |
N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide |
| Molecular Formula: |
C9H10ClN5O2 |
| SMILES: |
C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl |
| Inchi: |
1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) |
| Inchi Key: |
YWTYJOPNNQFBPC-UHFFFAOYSA-N |
| Cas No: |
138261-41-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
255.66 |
| Mass (g/mol) |
255.052 |
| Molar Refractivity |
71.25 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
86.34 |
| Hetero Atoms |
8 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
143-144 |
| Boiling Point (°C@760.00mm Hg) |
442.3 |
| Vapor Pressure (mmHg@25.00 °C) |
4 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
0.688 |
| iLOGP |
0.41 |
| XLOGP3 |
0.78 |
| WLOGP |
-0.23 |
| MLOGP |
0.41 |
| ESOL Log S |
-1.91 |
| ESOL Solubility (mg/ml) |
3.12 |
| ESOL Solubility (mol/l) |
0.012 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.17 |
| Ali Solubility (mg/ml) |
1.71 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.68 |
| Silicos-IT Solubility (mg/ml) |
0.53 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.31 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.663 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.408 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| 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 |
