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. 2020 Mar 3;27:41–53. doi: 10.1016/j.jare.2020.02.017

Table 2.

In silico drug-like profile of the molecules presented in this work.

Compd MWa logPb logSwc tPSAd Lipinskie Solubility (mg L−1) Solubility FIf VEBERg EGANh 4_400i 3_75j
1 135.19 3.40 −3.07 44.45 0 6267 Good Good Good Good Bad
2 149.21 3.69 −3.28 44.45 0 5587 Good Good Good Good Bad
3 165.21 3.29 −3.05 53.68 0 7811 Good Good Good Good Bad
4 203.18 4.21 −3.88 44.45 0 4191 Good Good Good Good Bad
5 211.28 4.95 −4.51 44.45 0 2332 Reduced Good Good Good Bad
6 214.08 4.01 −3.94 44.45 0 4144 Good Good Good Good Bad
7 169.63 3.95 −3.63 44.45 0 4492 Good Good Good Good Bad
8 160.20 3.04 −2.98 68.24 0 8150 Good Good Good Good Bad
9 163.24 4.12 −3.54 44.45 0 4747 Good Good Good Good Bad
10 153.18 3.42 −3.20 44.45 0 6272 Good Good Good Good Bad
11 261.08 3.97 −4.21 44.45 0 3872 Good Good Good Good Bad
12 180.18 3.15 −3.09 90.27 0 8282 Good Good Good Good Bad
13 149.21 3.72 −3.30 44.45 0 5482 Good Good Good Good Bad
14 165.21 3.68 −3.30 53.68 0 6109 Good Good Good Good Bad
15 203.18 4.37 −3.98 44.45 0 3789 Good Good Good Good Bad
16 211.28 4.99 −4.53 44.45 0 2274 Reduced Good Good Good Bad
17 214.08 4.12 −4.01 44.45 0 3866 Good Good Good Good Warning
18 169.63 3.36 −3.26 44.45 0 6514 Good Good Good Good Bad
19 160.20 3.13 −3.04 68.24 0 7700 Good Good Good Good Bad
20 163.24 4.16 −3.56 44.45 0 4629 Good Good Good Good Bad
21 153.18 3.53 −3.26 44.45 0 5852 Good Good Good Good Bad
22 261.08 4.94 −4.82 44.45 0 2101 Reduced Good Good Good Bad
23 180.18 3.26 −3.16 90.27 0 7672 Good Good Good Good Warning
24 179.20 2.96 −2.94 84.58 0 9426 Good Good Good Good Good
25 136.17 2.25 −2.38 57.34 0 12,637 Good Good Good Good Warning
26 149.21 3.92 −3.43 44.45 0 4833 Good Good Good Good Bad
27 165.21 3.58 −3.23 53.68 0 6507 Good Good Good Good Bad
28 203.18 4.44 −4.03 44.45 0 3625 Good Good Good Good Bad
29 214.08 4.03 −3.96 44.45 0 4092 Good Good Good Good Bad
30 169.63 3.91 −3.61 44.45 0 4606 Good Good Good Good Bad
31 160.20 3.06 −2.99 68.24 0 8048 Good Good Good Good Bad
32 163.24 4.35 −3.68 44.45 0 4107 Good Good Good Good Bad
33 153.18 3.44 −3.21 44.45 0 6194 Good Good Good Good Bad
34 261.08 4.22 −4.37 44.45 0 3308 Good Good Good Good Bad
35 180.18 3.62 −3.38 90.27 0 6115 Good Good Good Good Warning
36 149.21 3.16 −2.89 44.45 0 8333 Good Good Good Good Bad
37 185.24 4.34 −4.03 44.45 0 3303 Reduced Good Good Good Bad
38 185.24 4.34 −4.03 44.45 0 3303 Reduced Good Good Good Bad
39 99.15 2.41 −1.84 44.45 0 15,731 Good Good Good Good Warning
40 101.17 2.37 −1.89 44.45 0 15,217 Good Good Good Good Warning
41 143.25 3.98 −2.91 44.45 0 7838 Good Good Good Good Bad
42 99.15 2.12 −1.72 47.69 0 17,678 Good Good Good Good Warning
43 127.21 2.83 −2.35 44.45 0 12,185 Good Good Good Good Warning
44 141.23 3.38 −2.78 44.45 0 8770 Good Good Good Good Bad
45 193.31 4.24 −3.64 44.45 0 5056 Good Good Good Good Bad
a

MW: molecular weight; blogP: octanol/water partition coefficient calculated by means of XLOGP3 program; clogSw: aqueous solubility; dtPSA: topological polar surface area; eLipinski: number of violations of Lipinski’s rule of five (up to 1 violation is allowed); fSolubility FI: solubility calculated by using the Forecaster Index (FI); gVEBER: oral bioavailability calculated by Veber rules; hEGAN: oral bioavailability calculated by Egan rules; i4_400: safety profile calculated by the GSK 4_400 rules; j3_75: safety profile calculated by the Pfizer 3_75 rules.