Hydromorphone hydrochloride
| Common Name: |
Hydromorphone hydrochloride |
| IUPAC Name: |
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride |
| Molecular Formula: |
C17H19NO3 |
| SMILES: |
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4.Cl |
| Inchi: |
1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2,4,10-11,16,19H,3,5-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1 |
| Inchi Key: |
XHILEZUETWRSHC-NRGUFEMZSA-N |
| Cas No: |
71-68-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
184.23 |
| Mass (g/mol) |
321.113 |
| Molar Refractivity |
50.04 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
3 |
| Rings |
5 |
| TPSA |
54.37 |
| Hetero Atoms |
4 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
1.63 |
| iLOGP |
1.42 |
| XLOGP3 |
1.67 |
| WLOGP |
1.57 |
| MLOGP |
1.20 |
| ESOL Log S |
-1.84 |
| ESOL Solubility (mg/ml) |
2.69 |
| ESOL Solubility (mol/l) |
0.015 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.43 |
| Ali Solubility (mg/ml) |
0.69 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-0.72 |
| Silicos-IT Solubility (mg/ml) |
34.9 |
| Silicos-IT Solubility (mol/l) |
0.19 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.24 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.309 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.859 |
| 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 |
1 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
