Propranolol hydrochloride
| Common Name: |
Propranolol hydrochloride |
| IUPAC Name: |
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride |
| Molecular Formula: |
C16H22ClNO2 |
| SMILES: |
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl |
| Inchi: |
1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H |
| Inchi Key: |
ZMRUPTIKESYGQW-UHFFFAOYSA-N |
| Cas No: |
318-98-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
295.80 |
| Mass (g/mol) |
295.134 |
| Molar Refractivity |
85.40 |
| Net Charge |
|
| HBD |
2 |
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
41.49 |
| Hetero Atoms |
|
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
10 |
| Melting Point (°C) |
163-164 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.38 |
| LogP |
|
| iLOGP |
0.00 |
| XLOGP3 |
3.78 |
| WLOGP |
3.38 |
| MLOGP |
2.59 |
| ESOL Log S |
-4.03 |
| ESOL Solubility (mg/ml) |
0.028 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.34 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.97 |
| 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) |
-5.42 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.706 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.419 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
