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Future Journal of Pharmaceutical Sciences

Table 4 Lipinski’s and Veber parameters of the designed derivatives of substituted aryl amine-based triazolopyrimidine

From: Pharmacokinetic predictions and docking studies of substituted aryl amine-based triazolopyrimidine designed inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH)

 

Lipinski’s parameters

 

Veber parameters

S/N

MW (≤ 500 Da)

Ilogp (< 5)

#H-bond acceptors (≤ 10)

#H-bond donors (≤ 5)

Lipinski #violations

TPSA (< 140 Å2)

nRotb

D1

295.36

2.86

3

1

0

83.35

2

D2

309.39

2.72

3

1

0

83.35

3

D3

339.37

2.72

5

1

0

109.65

4

D4

311.36

2.72

4

1

0

92.58

3

D5

297.34

1.82

4

2

0

103.58

2

D6

297.34

2.38

4

2

0

103.58

2

D7

296.35

2.31

3

2

0

109.37

2

D8

324.40

2.87

3

1

0

86.59

3

D9

310.38

2.16

3

2

0

109.37

2

D10

327.36

2.51

5

2

0

112.81

3

D11

338.43

3.05

3

1

0

86.59

3

D12

325.39

2.93

4

1

0

92.58

3

D13

326.38

2.50

4

2

0

118.60

3

D14

339.42

2.40

3

2

0

112.61

3

D15

340.40

2.64

4

2

0

106.82

3

D16

327.36

2.41

5

2

0

112.81

3

  1. Molecular weight (MW), log of octanol/water partition coefficient (ilogP), hydrogen bond acceptor(s) (#H-bond acceptors), hydrogen bond donor(s) (#H-bond donors), and topological polar surface area (TPSA), Molecular weight (MW), Log of octanol/water partition coefficient (ilogP), hydrogen bond acceptor(s) (#H-bond acceptors), hydrogen bond donor(s) (#H-bond donors), topological polar surface area (TPSA), and number of rotatable bonds (nRotb)
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