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. 2021 Sep 23;11:18973. doi: 10.1038/s41598-021-98413-x

Table 1.

In-silico ADME evaluation of synthesized compounds (3a-u).

Compound TPSAa LVb PAINSc WLOGPd AHAe BBBf GIAg LLh BAi
3a 92.69 0 0 3.92 18 No High 0 0.55
3b 112.92 0 0 3.62 18 No High 1 0.55
3c 112.92 0 0 4.39 18 No High 1 0.55
3d 122.15 0 0 3.63 18 No High 1 0.55
3e 138.51 0 0 3.83 18 No Low 1 0.55
3f 95.93 0 0 3.98 18 No High 1 0.55
3g 92.69 0 0 4.48 18 No High 1 0.55
3h 101.92 0 0 3.93 18 No High 1 0.55
3i 112.92 0 0 4.28 18 No High 1 0.55
3j 112.92 0 0 4.18 18 No High 1 0.55
3k 133.15 0 0 3.33 18 No Low 1 0.55
3l 92.69 0 0 5.24 18 No High 1 0.55
3m 92.69 0 0 5.13 18 No High 1 0.55
3n 92.69 0 0 5.24 18 No High 1 0.55
3o 92.69 0 0 5.33 18 No High 2 0.55
3p 92.69 0 0 5.13 18 No High 1 0.55
3q 92.69 0 0 5.22 18 No High 2 0.55
3r 92.69 0 0 5.04 18 No High 1 0.55
3s 92.69 0 0 5.44 18 No High 2 0.55
3t 112.92 0 0 3.62 18 No High 1 0.55
3u 112.92 0 0 3.93 18 No High 1 0.55

aTopological polar surface area, bLipinski violations, cpan-assay interference, dlogarithm of partition coefficient between n-octanol and water, earomatic heavy atom, fblood brain barrier permeation, ggastrointestinal absorption, hlead likeness, ibioavailability.