Table 5 ADMET characteristics of synthesized hybrid compounds 8a–j.

MW

378.49

457.38

505.57

584.46

478.34

443.27

406.3

557.24

394.4

408.51

Number of Heavy atoms

27

28

35

36

28

27

24

29

28

29

Number of Aromatic heavy atoms

15

15

27

27

21

21

15

21

21

15

Number of H-bond acceptors

3

3

6

6

6

5

4

6

6

4

No of H-bond donors

1

1

2

2

2

2

0

2

2

1

MR

109.86

117.56

137.92

145.62

111.83

107.8

107.55

119.53

106.59

116.35

TPSA

83.37

83.37

147.15

147.15

151.91

120.67

77.82

151.91

129.9

92.6

iLOGP

3.6

3.8

2.77

3.32

2.61

2.84

3.55

2.53

2.64

3.77

XLOGP3

5.6

6.29

4.98

5.67

3.74

4.7

3.57

4.43

3.98

5.57

WLOGP

5.11

5.87

6.71

7.48

5.15

5.12

2.67

5.91

4.37

5.12

MLOGP

3.7

4.29

2.43

3

1.96

1.95

2.35

2.57

1.04

3.35

GI absorption

High

High

Low

Low

Low

Low

High

Low

Low

High

BBB permeant

No

No

No

No

No

No

Yes

No

No

No

Pgp substrate

No

No

No

No

No

No

No

No

No

No

CYP1A2 inhibitor

No

No

No

No

Yes

No

Yes

No

No

No

CYP2C19 inhibitor

Yes

Yes

Yes

Yes

Yes

No

Yes

Yes

No

Yes

CYP2C9 inhibitor

Yes

Yes

Yes

Yes

Yes

Yes

Yes

No

Yes

Yes

CYP2D6 inhibitor

Yes

Yes

No

No

No

No

No

No

No

Yes

CYP3A4 inhibitor

Yes

No

Yes

Yes

Yes

No

Yes

No

No

Yes

Bioavailability score

0.55

0.55

0.55

0.55

0.55

0.56

0.55

0.55

0.56

0.55

Synthetic accessibility

5.75

5.76

3.94

3.94

3.44

3.24

3.4

3.42

3.32

5.82