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. 2018 Apr 6;9(5):795–811. doi: 10.1039/c8md00022k

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).