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Table 2 The ADME properties and Glide score of the selected six lead candidates

From: Design, synthesis and biological evaluation of antimalarial activity of new derivatives of 2,4,6-s-triazine

Lead compounds logPo/Wa logSb PCacoc loghsad logBB logKp % human oral absorptione Glide score for inhibition of Pf-DHFR (Kcal/mol)
13 2.421 − 5.30 27.88 0.09 − 3.01 − 3.93 54.03 − 6.23
20 3.841 − 6.17 551.04 0.58 − 0.72 − 3.15 100.00 − 5.41
7 4.614 − 6.39 184.56 0.59 − 2.30 − 2.05 81.56 − 5.25
15 3.333 − 6.15 100.16 0.31 − 2.42 − 3.06 69.31 − 4.74
11 2.778 − 4.19 619.07 0.05 − 0.97 − 2.81 93.17 − 4.64
18 2.409 − 3.75 37.21 0.33 − 0.36 − 7.04 96.13 − 4.25
Cycloguanil − 4.17
  1. alogPo/w (− 2.0 to 6.5)
  2. blogS (− 6.5 to 0.5)
  3. cPcaco < 25 is very poor and < 500 is great
  4. dlogKhsa (− 1.5 to 1.5)
  5. e% human oral absorption (< 25% is poor and > 80% is high)
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