Table 4. Calculated physicochemical properties and the drug-likeness of the synthesized compounds.
Compd. | Predicted oral bioavailability |
Drug-likeness | |||||
HBA a | HBD b | M. W. c | clog P d | clog S e | TPSA f | ||
5a | 7 | 1 | 398.47 | 1.80 | –2.39 | 77.64 | 5.04 |
5b | 7 | 1 | 412.50 | 1.88 | –2.02 | 77.64 | 4.36 |
5c | 7 | 1 | 398.47 | 1.61 | –1.75 | 77.64 | 4.73 |
5d | 6 | 1 | 381.44 | 2.07 | –3.26 | 72.71 | 2.74 |
5e | 6 | 1 | 381.44 | 2.01 | –3.23 | 72.71 | 2.74 |
5f | 6 | 1 | 381.44 | 1.95 | –3.23 | 72.71 | 2.74 |
5g | 6 | 1 | 395.47 | 2.48 | –3.37 | 72.71 | 2.83 |
5h | 6 | 1 | 395.47 | 2.41 | –3.34 | 72.71 | 2.83 |
5i | 6 | 1 | 395.47 | 2.36 | –3.34 | 72.71 | 2.83 |
5j | 9 | 1 | 476.56 | 0.67 | –2.81 | 111.78 | 6.10 |
5k | 9 | 1 | 490.59 | 0.75 | –2.43 | 111.78 | 5.52 |
5l | 9 | 1 | 476.56 | 0.48 | –2.16 | 111.78 | 5.82 |
5m | 8 | 1 | 459.53 | 0.94 | –3.67 | 106.85 | 4.13 |
5n | 8 | 1 | 459.53 | 0.88 | –3.65 | 106.85 | 3.97 |
5o | 8 | 1 | 459.53 | 0.82 | –3.23 | 106.85 | 2.74 |
5p | 8 | 1 | 473.56 | 1.35 | –3.79 | 106.85 | 4.26 |
5r | 8 | 1 | 473.56 | 1.28 | –3.76 | 106.85 | 4.09 |
5s | 8 | 1 | 473.56 | 1.23 | –3.76 | 106.85 | 2.57 |
10a | 7 | 1 | 398.47 | 1.58 | –2.39 | 77.64 | 5.04 |
10b | 7 | 1 | 412.50 | 1.67 | –2.02 | 77.64 | 4.36 |
10c | 7 | 1 | 398.47 | 1.40 | –1.75 | 77.64 | 4.73 |
10d | 6 | 1 | 381.44 | 1.85 | –3.26 | 72.71 | 2.74 |
10e | 6 | 1 | 381.44 | 1.79 | –3.23 | 72.71 | 2.74 |
10f | 6 | 1 | 381.44 | 1.74 | –3.23 | 72.71 | 2.74 |
10g | 6 | 1 | 395.47 | 2.26 | –3.37 | 72.71 | 2.83 |
10h | 6 | 1 | 395.47 | 2.19 | –3.34 | 72.71 | 2.83 |
10i | 6 | 1 | 395.47 | 2.14 | –3.34 | 72.71 | 2.83 |
aNumber of hydrogen bond acceptors.
bNumber of hydrogen bond donors.
cMolecular weight.
dCalculated lipophilicity.
eSolubility parameter.
fTopological polar surface area (Å2).