1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine
| Common Name: |
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine |
| IUPAC Name: |
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine |
| Molecular Formula: |
C6H8ClN5O2S |
| SMILES: |
CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-] |
| Inchi: |
1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) |
| Inchi Key: |
PGOOBECODWQEAB-UHFFFAOYSA-N |
| Cas No: |
210880-92-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
249.68 |
| Mass (g/mol) |
249.009 |
| Molar Refractivity |
59.10 |
| Net Charge |
|
| HBD |
2 |
| HBA |
4 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
123.37 |
| Hetero Atoms |
9 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
176.8 |
| Boiling Point (°C@760.00mm Hg) |
435.2 |
| Vapor Pressure (mmHg@25.00 °C) |
9.8 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
0.653 |
| iLOGP |
1.50 |
| XLOGP3 |
1.23 |
| WLOGP |
0.50 |
| MLOGP |
-0.50 |
| ESOL Log S |
-2.08 |
| ESOL Solubility (mg/ml) |
2.08 |
| ESOL Solubility (mol/l) |
0.008 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.42 |
| Ali Solubility (mg/ml) |
0.1 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.29 |
| Silicos-IT Solubility (mg/ml) |
1.3 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.95 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.413 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.043 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| 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 |
