Nitrogen mustard N-oxide hydrochloride
| Common Name: |
Nitrogen mustard N-oxide hydrochloride |
| IUPAC Name: |
2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride |
| Molecular Formula: |
C5H11Cl2NO |
| SMILES: |
C[N+](CCCl)(CCCl)[O-].Cl |
| Inchi: |
1S/C5H11Cl2NO.ClH/c1-8(9,4-2-6)5-3-7;/h2-5H2,1H3;1H |
| Inchi Key: |
SYNHCENRCUAUNM-UHFFFAOYSA-N |
| Cas No: |
302-70-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
208.51 |
| Mass (g/mol) |
206.998 |
| Molar Refractivity |
48.97 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
29.43 |
| Hetero Atoms |
4 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
109.5 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
1.408 |
| iLOGP |
0.00 |
| XLOGP3 |
1.77 |
| WLOGP |
2.21 |
| MLOGP |
0.26 |
| ESOL Log S |
-1.98 |
| ESOL Solubility (mg/ml) |
2.16 |
| ESOL Solubility (mol/l) |
0.01 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.01 |
| Ali Solubility (mg/ml) |
2.06 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.60 |
| Silicos-IT Solubility (mg/ml) |
0.53 |
| 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) |
-6.32 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.672 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
3.381 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Danger |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| 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 |
