Table 3 List of pharmacokinetic properties (physico-chemical, lipophilicity, water solubility, drug likeness, and medicinal chemistry) of the selected four compounds
Properties | Parameters | ZINC12143050 | ZINC08301324 | ZINC16743012 | ZINC64165826 |
|---|---|---|---|---|---|
MW (g/mol) | 390.5 | 371.41 | 353.37 | 394.42 | |
Heavy atoms | 29 | 26 | 26 | 29 | |
Arom. heavy atoms | 20 | 17 | 12 | 12 | |
Rotatable bonds | 6 | 7 | 6 | 6 | |
H-bond acceptors | 5 | 6 | 5 | 6 | |
H-bond donors | 2 | 2 | 1 | 3 | |
Molar Refractivity | 115.57 | 98.77 | 99.27 | 109.8 | |
Lipophilicity | Log Po/w | 4.1 | 3.3 | 3.01 | 3.75 |
water solubility | Log S (ESOL) | − 4.94 | − 4.14 | − 3.63 | − 3.07 |
Pharmacokinetics | GI absorption | High | High | High | High |
Drug likeness | Lipinski, Violation | 0 | 0 | 0 | 0 |
Medi. chemistry | Synth. accessibility | 3.27 | 3.13 | 2.97 | 4.54 |