Skip to main content

Table 1 Physicochemical descriptors and ADME-related properties of compounds 4a and 4c

From: In vitro antiplasmodial activity, pharmacokinetic profiles and interference in isoprenoid pathway of 2-aniline-3-hydroxy-1.4-naphthoquinone derivatives

Descriptors

Compounds

4a

4c

MW

265.26

295.29

HBD

2

2

HBA

4

5

Rotatable bonds

2

3

Rigid bonds

19

19

Flexibility

0.10

0.14

Carbon atoms

16

17

Hetero atoms

4

5

H/C ratio

0.25

0.29

Ring

2

2

Max size ring

10

10

Total charge

0

0

Fsp3

0.00

0.06

Stereo centres

0

0

Polarizability (cm2/V)

28.17

30.70

Refractivity (m3/mol)

78.11

84.57

PSA (Ã…2)

66.4

75.63

logP

3.24

3.21

logD

1.88

1.72

logSw

− 3.68

− 3.75

HIA (%)

93.67

93.85

Caco2 (nm/s)

20.20

21.55

MDCK (nm/s)

343.27

208.47

logKp

− 3.59

− 3.60

BBB (C. brain/C. blood)

0.63

0.07

PPB (%)

86.91

85.73