Epinephrine hydrochloride
| Common Name: |
Epinephrine hydrochloride |
| IUPAC Name: |
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride |
| Molecular Formula: |
C9H14ClNO3 |
| SMILES: |
CNC[C@@H](C1=CC(=C(C=C1)O)O)O.Cl |
| Inchi: |
1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1 |
| Inchi Key: |
ATADHKWKHYVBTJ-FVGYRXGTSA-N |
| Cas No: |
55-31-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
219.67 |
| Mass (g/mol) |
219.066 |
| Molar Refractivity |
56.00 |
| Net Charge |
|
| HBD |
4 |
| HBA |
4 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
72.72 |
| Hetero Atoms |
|
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
|
| iLOGP |
0.00 |
| XLOGP3 |
-0.57 |
| WLOGP |
0.83 |
| MLOGP |
0.37 |
| ESOL Log S |
-0.96 |
| ESOL Solubility (mg/ml) |
24 |
| ESOL Solubility (mol/l) |
0.109 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.49 |
| Ali Solubility (mg/ml) |
71.6 |
| Ali Solubility (mol/l) |
0.33 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.56 |
| Silicos-IT Solubility (mg/ml) |
5.98 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.04 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.303 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.731 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
