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Table 4 Drug-likeness, oral bioavailability and absorption predictions of all compounds

From: Comprehensive chemical profiling of Bassia indica Wight. aerial parts extract using UPLC-ESI–MS/MS, and its antiparasitic activity in Trichinella spiralis infected mice: in silico supported in vivo study

Comps

HBA

HBD

n-rotb

TPSA

2)

Log Po/w

Log s

Ro5

HIA

%

PMDCK

PSkin

PCaCo2

ABZ

4

2

6

52.53

2.80

-3.37

0

88.19

16.27

-4.14

49.96

1

9

4

5

111.65

4.50

-5.08

2

90.89

0.04

-2.94

20.74

2

14

8

7

183.97

3.17

-3.26

3

26.05

0.04

-2.02

19.40

3

14

7

8

176.73

3.52

-3.74

3

43.34

0.04

-2.13

19.55

4

17

10

9

232.57

2.07

-1.82

3

5.64

0.04

-2.71

19.59

5

18

9

9

225.34

2.59

-2.26

3

10.75

0.04

-2.90

19.71

6

13

7

6

166.15

3.78

-3.88

3

44.72

0.04

-1.10

20.60

7

13

6

7

158.92

4.13

-4.19

2

63.78

0.04

-2.10

20.74

8

17

9

10

251.20

1.61

-2.28

3

3.24

0.04

-1.19

19.55

9

15

6

8

186.12

3.66

-3.90

2

29.38

0.04

-1.21

20.47

10

15

7

11

264.81

3.05

-4.42

3

29.20

0.04

-1.20

20.84

11

17

10

8

231.23

1.43

-2.23

3

5.88

0.04

-3.03

19.37

12

15

8

7

193.69

4.06

-4.20

3

18.69

0.04

-1.44

20.80

13

16

9

8

210.80

2.69

-3.44

3

7.07

0.04

-1.65

20.70

14

8

2

6

95.84

1.74

-1.52

0

94.14

0.20

-4.07

39.31

15

12

7

9

164.18

1.54

-1.88

3

23.12

0.04

-2.85

19.53

16

12

7

10

164.18

1.07

-1.86

3

19.76

0.04

-2.88

19.53

17

12

6

13

156.81

3.54

-3.06

3

50.72

0.04

-2.53

18.28

18

22

13

13

302.76

-1.11

-0.80

3

0.05

0.04

-2.53

13.09

19

20

11

12

258.79

0.46

-1.80

3

2.71

0.04

-3.09

14.67

  1. ABZ Albendazole, HBA Hydrogen bond acceptor ≤ 10, HBD Hydrogen bond donor ≤ 5, n-rotb no. of rotatable bond ≤ 10, TPSA Topological polar surface area ≤ 130Å2, Log Po/w octanol/water partition coefficient -0.7 – + 5.0, Log s aqueous solubility scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 < Very Soluble < 0 < Highly Soluble; Lipinski number of violations of Lipinski’s rule of five ´max. is 4`, HIA Human Intestinal Absorption, PCaCO2: Cellular permeability, PMDCK Cell permeability Maden Darby Canine Kidney, PSkin Skin permeability