Table 1 SwissADME results for the top-hit analogs and CCL showing the ADME analysis based on physiochemical properties, lipophilicity, solubility, pharmacokinetics, drug-likeness, and medicinal chemistry.

MW (g/mol)

319.36

279.33

279.33

277.32

376.45

290.40

290.40

321.37

Heavy atoms

23

20

20

20

27

21

21

23

Aromatic heavy atoms

6

6

6

6

6

6

6

6

Fraction Csp3

0.38

0.43

0.43

0.43

0.53

0.59

0.59

0.50

Rotatable bonds

8

8

8

9

10

7

7

8

H-bond acceptors

5

4

4

4

5

3

3

5

H-bond donors

4

3

3

3

3

2

2

3

MR

84.22

75.07

75.07

73.56

104.61

84.98

84.98

84.80

TPSA (A)

113.68

81.67

81.67

93.45

113.76

64.35

64.35

116.67

iLOGP

2.29

1.76

1.76

2.03

2.54

3.18

3.26

1.74

XLOGP3

0.36

0.82

0.82

0.13

0.85

2.82

2.82

0.20

WLOGP

0.51

0.61

0.61

-0.03

-0.11

2.87

2.87

0.56

MLOGP

0.91

1.01

1.01

0.08

0.03

2.15

2.15

0.05

Silicos-IT Log P

0.68

0.57

0.57

1.01

0.96

2.71

2.71

1.25

Consensus Log P

0.95

0.96

0.95

0.64

0.86

2.74

2.76

0.76

ESOL log S

−1.71

−1.78

−1.78

−1.27

−2.21

−3.17

−3.17

−1.62

Ali log S

−2.31

−2.12

−2.12

−1.65

−2.82

−3.83

−3.83

−2.21

Silicos-IT LogSw

−2.93

−3.18

−3.18

−3.59

−3.80

−4.58

−4.58

−3.66

Log Kp (cm/s)

−7.99

−7.42

−7.42

−7.90

−7.99

−6.07

−6.07

−8.12

Lipinski violations

0

0

0

0

0

0

0

0

Ghose violations

0

0

0

0

0

0

0

0

Veber violations

0

0

0

0

0

0

0

0

Egan violations

0

0

0

0

0

0

0

0

Bioavailability score

0.55

0.55

0.55

0.55

0.55

0.55

0.55

0.55

PAINS alerts

0

0

0

0

0

0

0

0

Brenk alerts

3

2

2

0

0

0

0

0

Synthetic accessibility

3.10

2.66

2.66

1.97

2.43

2.81

2.81

2.48