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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)