2,6-Dichloro-4-nitroaniline
| Common Name: |
2,6-Dichloro-4-nitroaniline |
| IUPAC Name: |
2,6-dichloro-4-nitroaniline |
| Molecular Formula: |
C6H4Cl2N2O2 |
| SMILES: |
C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-] |
| Inchi: |
1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 |
| Inchi Key: |
BIXZHMJUSMUDOQ-UHFFFAOYSA-N |
| Cas No: |
99-30-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
207.01 |
| Mass (g/mol) |
205.965 |
| Molar Refractivity |
49.69 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
71.84 |
| Hetero Atoms |
6 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
191 |
| Boiling Point (°C@760.00mm Hg) |
323 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
2.484 |
| iLOGP |
1.42 |
| XLOGP3 |
2.80 |
| WLOGP |
2.49 |
| MLOGP |
1.48 |
| ESOL Log S |
-3.19 |
| ESOL Solubility (mg/ml) |
0.133 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.97 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.66 |
| Silicos-IT Solubility (mg/ml) |
0.46 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.57 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.896 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.803 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| 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 |
