4,5-Dihydro-2-(1-naphthylmethyl)-1H-imidazolium nitrate
| Common Name: |
4,5-Dihydro-2-(1-naphthylmethyl)-1H-imidazolium nitrate |
| IUPAC Name: |
2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium;nitrate |
| Molecular Formula: |
C14H14N2 |
| SMILES: |
C1CN=C([NH2+]1)CC2=CC=CC3=CC=CC=C32.[N+](=O)([O-])[O-] |
| Inchi: |
1S/C14H14N2.NO3/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;2-1(3)4/h1-7H,8-10H2,(H,15,16);/q;-1/p+1 |
| Inchi Key: |
HZVHPACMMGWUIV-UHFFFAOYSA-O |
| Cas No: |
10061-11-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
273.29 |
| Mass (g/mol) |
273.111 |
| Molar Refractivity |
88.44 |
| Net Charge |
1 |
| HBD |
1 |
| HBA |
5 |
| Rt Bonds |
2 |
| Rings |
3 |
| TPSA |
97.85 |
| Hetero Atoms |
2 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
10 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.21 |
| LogP |
2.384 |
| iLOGP |
-3.24 |
| XLOGP3 |
0.68 |
| WLOGP |
0.36 |
| MLOGP |
-1.69 |
| ESOL Log S |
-2.20 |
| ESOL Solubility (mg/ml) |
1.72 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.31 |
| Ali Solubility (mg/ml) |
1.33 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-5.40 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-7.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.18 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.228 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| 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 |
