Table 2 Predicted physicochemical properties and drug-likeness of flavone analogs.

From: Design, synthesis, in vitro, in silico, and SAR studies of flavone analogs towards anti-dengue activity

Comp

Drug-likeness parameters

Verber parameters

Others

MWa

HBDb

HBAc

Log Pd

Lip. Vioe

TPSAf

No. of RBg

Ver. Vioh

Log Si

MRj

1a

238.24

1

3

3.62

0

50.44

1

0

− 4.19

69.94

1b

252.26

0

3

3.95

0

39.44

2

0

− 4.38

74.41

1c

294.30

0

4

4.20

0

56.51

4

0

− 4.58

84.23

2a

238.24

1

3

3.62

0

50.44

1

0

− 4.19

69.94

2b

252.26

0

3

3.95

0

39.44

2

0

− 4.38

74.41

2c

294.30

0

4

4.20

0

56.51

4

0

− 4.58

84.23

3a

254.24

2

4

3.26

0

70.67

1

0

− 4.03

71.97

3b

266.25

0

4

3.37

0

48.67

1

0

− 4.14

73.98

4a

254.24

2

4

3.52

0

70.67

1

0

− 4.19

71.97

4b

268.26

1

4

3.85

0

59.67

2

0

− 4.39

76.44

4c

344.36

1

4

5.34

0

59.67

4

0

− 5.70

100.92

4d

412.03

2

4

4.40

0

70.67

1

0

− 5.66

87.37

4e

299.24

2

6

3.90

0

116.49

2

0

− 4.56

80.79

4f

269.25

3

4

2.84

0

96.69

1

0

− 3.82

76.37

5a

270.24

3

5

3.16

0

90.90

1

0

− 4.03

73.99

5b

298.29

1

5

3.82

0

68.90

3

0

− 4.44

82.93

5c

396.35

0

8

2.44

0

109.11

7

0

− 3.78

102.42

5d

438.43

0

8

3.85

0

109.11

10

0

− 4.69

116.84

5e

382.36

1

7

3.82

0

103.04

7

0

− 4.58

102.56

5f

349.13

3

5

3.36

0

90.90

1

0

− 4.62

81.69

5g

475.24

0

8

3.13

0

109.11

7

0

− 4.69

110.12

5h

517.32

0

8

4.54

1

109.11

10

0

− 5.61

124.54

5i

312.32

0

5

3.09

0

57.90

4

0

− 3.97

87.40

5j

391.21

0

5

3.79

0

57.90

4

0

− 4.88

95.10

5k

357.31

0

7

2.92

0

103.72

5

0

− 4.02

96.22

5l

327.33

1

5

2.41

0

83.92

4

0

− 3.62

91.80

5m

349.13

3

5

3.71

0

90.90

1

0

− 4.84

81.69

5n

315.23

3

7

2.85

0

136.72

2

0

− 3.97

82.81

5o

285.25

4

5

2.34

0

116.92

1

0

− 3.58

78.39

5p

377.19

1

5

4.36

0

68.90

3

0

− 5.24

90.63

5q

343.29

1

7

3.50

0

114.72

4

0

− 4.38

91.75

5r

329.26

2

7

3.18

0

125.72

3

0

− 4.18

87.28

6a

236.27

0

2

3.92

0

30.21

1

0

− 4.37

72.89

  1. aMW = Molecular weight: ≤ 500; bHBD = Hydrogen bond donors: ≤ 5; cHBA = Hydrogen bond acceptors: ≤ 10; dLog P = log of octanol to water partition coefficient: ≤ 5; eLip. Vio. = Lipinski Violations; fTPSA = Total polar surface area [A°]2: ≤ 140; gNo. of RB = Number of rotatable bonds: ≤ 10; hVer. Vio = Verber Violations; iLog S = log of aqueous solubility (mol/L): − 6 to 0; jMR = Molecular refractivity [cm3/mol]: 40–130.
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