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Table 5 Computed drug-likeness based on Lipinski's rule, bioavailability (BA), and synthetic accessibility (SA)

From: Computational insight to design new potential hepatitis C virus NS5B polymerase inhibitors with drug-likeness and pharmacokinetic ADMET parameters predictions

Molecule

MWt

HBA

HBD

Log p

TPSA (Å2)

Violation

BA

SA

Lipinski’s rule

˂500

≤ 10

≤ 5

≤ 5

< 40

   

N1

593.72

6

2

4.24

115.21

1

0.55

4.79

N2

609.71

7

2

4.67

124.44

1

0.55

4.79

N3

637.72

8

3

3.67

152.51

2

0.11

4.93

N4

594.70

6

3

3.67

141.23

2

0.55

4.71

N5

686.20

6

2

5.18

115.21

2

0.55

5.04

N6

664.79

8

2

5.08

144.64

3

0.17

5.22

N7

663.81

8

3

5.44

151.42

3

0.17

5.26

N8

622.71

8

2

4.10

144.64

2

0.17

4.87

N9

638.78

7

2

0.00

159.66

2

0.55

4.89

N10

621.73

8

2

5.09

139.93

2

0.17

4.92

N11

637.73

9

2

5.15

149.16

3

0.17

5.01

N12

619.75

6

2

5.00

115.21

2

0.55

4.97

N13

683.82

8

2

4.17

157.73

2

0.17

5.17

N14

567.63

7

3

3.36

135.44

1

0.56

4.39

N15

640.69

10

5

3.43

184.77

2

0.11

4.45

N16

585.61

9

4

3.06

172.74

2

0.11

4.36

N17

542.59

7

4

2.70

161.46

2

0.11

4.14

N18

541.60

7

3

3.04

135.44

1

0.56

4.19

N19

570.60

9

3

3.69

164.87

2

0.11

4.29

N20

586.66

8

3

0.00

179.89

2

0.11

4.29

N21

569.61

9

3

3.20

160.16

2

0.11

4.48

N22

585.61

10

3

3.95

169.39

2

0.11

4.56

N23

631.70

9

3

3.22

177.96

2

0.11

4.74

N24

570.60

8

4

2.23

178.53

2

0.11

4.26

N25

571.58

9

4

2.27

172.74

2

0.11

4.19

T

595.69

7

3

3.78

135.44

1

0.56

4.65

R

493.57

5

2

2.89

118.64

0

0.55

3.46

  1. MWt, molecular weight, HBA, hydrogen bond acceptor; HBD, hydrogen bond donor; TPSA, topological polar surface area; BA, bioavailability; SA, synthetic accessibility; T, Template molecule; N, new designed molecules, R, reference molecule (dasabuvir)