Table 8 Drug likeness prediction for Lipinski’s rule of five of compounds.

From: Computational drug discovery of phytochemical alkaloids targeting the NACHT/PYD domain in the NLRP3 inflammasome

Compounds

Violation

mlogP

HBA

HBD

RB

TPSA

(Ų)

BA scores

Molar Refractivity

Oxyacanthine

1 violation: MW > 500

6.24

8

1

3

72.87

0.55

181.60

Neferine

1 violation: MW > 500

6.18

8

1

10

72.87

0.55

188.02

Magnoflorine

0 violation

-1.26

5

2

2

58.92

0.55

101.87

Corynoline

0 violation

2.81

6

1

0

60.39

0.55

100.81

Columbamine

0 violation

1.78

4

1

3

97.33

0.55

51.80

Berberine

0 violation

2.19

4

0

2

40.80

0.55

94.87

Berbamine

1 violation: MW > 500

3.55

8

1

3

72.86

0.55

181.60

Palmatine

0 violation

2.01

4

0

4

40.80

0.55

101.80

Tranilast

0 violation

2.08

5

2

7

84.86

0.56

90.31

Oridonin

1 violation: WLOGP<-0.4

-1.22

7

5

5

119.61

0.55

71.78

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