Naphazoline hydrochloride
| Common Name: | Naphazoline hydrochloride |
| IUPAC Name: | 2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride |
| Molecular Formula: | C14H14N2 |
| SMILES: | C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl |
| Inchi: | 1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H |
| Inchi Key: | DJDFFEBSKJCGHC-UHFFFAOYSA-N |
| Cas No: | 550-99-2 |
| Name | Value |
|---|
| Lipinski Violations | 0 |
|---|
| Ghose Violations | 0 |
|---|
| Veber Violations | 0 |
|---|
| Egan Violations | 0 |
|---|
| Muegge Violations | 0 |
|---|
| Name | Value |
|---|
| Molecular Weight (g/mol) | 246.74 |
|---|
| Mass (g/mol) | 246.092 |
|---|
| Molar Refractivity | 81.91 |
|---|
| Net Charge | 1 |
|---|
| HBD | 1 |
|---|
| HBA | 1 |
|---|
| Rt Bonds | 2 |
|---|
| Rings | 3 |
|---|
| TPSA | 24.39 |
|---|
| Hetero Atoms | 2 |
|---|
| Heavy Atoms | 17 |
|---|
| Aromatic Heavy Atoms | 10 |
|---|
| Melting Point (°C) | 255-260 |
|---|
| Boiling Point (°C@760.00mm Hg) | |
|---|
| Vapor Pressure (mmHg@25.00 °C) | |
|---|
| Vapor Density (Air =1) | |
|---|
| Fraction Csp3 | 0.21 |
|---|
| LogP | 2.384 |
|---|
| iLOGP | 0.00 |
|---|
| XLOGP3 | 2.87 |
|---|
| WLOGP | 2.42 |
|---|
| MLOGP | 3.05 |
|---|
| ESOL Log S | -3.48 |
|---|
| ESOL Solubility (mg/ml) | 0.082 |
|---|
| ESOL Solubility (mol/l) | 0 |
|---|
| ESOL Class: esol_class | Soluble |
|---|
| Ali Log S | -3.04 |
|---|
| Ali Solubility (mg/ml) | 0.22 |
|---|
| 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 | 1 |
|---|
| PgP Substrate | 1 |
|---|
| Log Kp (cm/s) | -5.77 |
|---|
| Bioavailability Score | 0.55 |
|---|
| Caco2 | 1 |
|---|
| Human Intestinal Absorption | 1 |
|---|
| Plasm Protein Binding | 0.685 |
|---|
| CYP1A2 Inhibitor | 0 |
|---|
| CYP2C19 Inhibitor | 0 |
|---|
| CYP2C9 Inhibitor | 0 |
|---|
| CYP2D6 inhibitor | 1 |
|---|
| CYP3A4 inhibitor | 0 |
|---|
| Ames mutagenesis | 1 |
|---|
| Acute Oral Toxicity | 3.265 |
|---|
| 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 | 1 |
|---|
| OCT2 inhibitor | 1 |
|---|
