Quinine sulfate dihydrate
| Common Name: |
Quinine sulfate dihydrate |
| IUPAC Name: |
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;dihydrate |
| Molecular Formula: |
C40H58N4O12S |
| SMILES: |
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.OS(=O)(=O)O |
| Inchi: |
1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1 |
| Inchi Key: |
ZHNFLHYOFXQIOW-LPYZJUEESA-N |
| Cas No: |
6119-70-6 |
| Name |
Value |
| Lipinski Violations |
3 |
| Ghose Violations |
3 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
5 |
| Name |
Value |
| Molecular Weight (g/mol) |
782.94 |
| Mass (g/mol) |
782.356 |
| Molar Refractivity |
219.79 |
| Net Charge |
|
| HBD |
6 |
| HBA |
14 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
192.62 |
| Hetero Atoms |
|
| Heavy Atoms |
55 |
| Aromatic Heavy Atoms |
20 |
| Melting Point (°C) |
224.00 to 225.00 |
| Boiling Point (°C@760.00mm Hg) |
495.90 |
| Vapor Pressure (mmHg@25.00 °C) |
0 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.45 |
| LogP |
|
| iLOGP |
4.69 |
| XLOGP3 |
1.10 |
| WLOGP |
5.24 |
| MLOGP |
0.27 |
| ESOL Log S |
-5.13 |
| ESOL Solubility (mg/ml) |
0.006 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.74 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.31 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-10.29 |
| Bioavailability Score |
0.17 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.744 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
4.228 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
