Table 9 Prediction of pharmacokinetics and physicochemical properties of compounds.

Physicochemical properties

MW

403.87

423.3

418.88

484.94

352.78

Atoms

29

29

30

35

25

Heavy atoms

23

23

23

28

17

Csp3

0.1

0.1

0.14

0.12

0.18

Rotatable bonds

3

3

4

4

2

H-BA

3

3

4

4

4

H-BD

4

3

3

4

3

Molar refractivity

116.13

118.68

120.17

138.59

96.48

TPSA

94.41

78.52

87.75

116.31

110.25

Lipophilicity and water solubility

iLOGP

2.16

2.58

2.52

2.48

1.04

XLOGP3

4.3

5.69

5.03

5.2

2.03

WLOGP

3.78

5.41

4.77

4.55

2.38

MLOGP

4.24

4.38

3.58

4.02

2.14

Silicos-IT Log P

3.29

4.7

4.11

4.15

3.87

C. Log P

3.55

4.55

4

4.08

2.29

ESOL Log S

− 5.44

− 6.44

− 5.91

− 6.45

− 3.68

Ali Log S

− 6

− 7.1

− 6.61

− 7.39

− 3.97

Silicos-IT class

Moderately

Poorly

Poorly

Poorly

Soluble

Pharmacokinetics

GI absorption

High

High

High

High

High

BBB permeant

No

No

No

No

No

Pgp substrate

No

Yes

Yes

No

Yes

CYP1A2 inhibitor

No

Yes

No

Yes

Yes

CYP2C19 inhibitor

Yes

Yes

Yes

Yes

Yes

CYP2C9 inhibitor

No

No

Yes

No

No

CYP2D6 inhibitor

No

Yes

Yes

No

No

CYP3A4 inhibitor

No

Yes

Yes

No

No

Skin permeation

− 5.71

− 4.84

− 5.28

− 5.57

− 7.01

Drug likeness

Lipinski

1

1

0

0

0

Ghose

0

0

0

2

0

Veber

0

0

0

0

0

Egan

0

0

0

0

0

Muegge

0

1

1

1

0

Bioavailability

0.55

0.55

0.55

0.55

0.55

Lead likeness

2

2

2

2

1