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 |
