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Table 1 The mean values of different properties for ACD, MDDR and TCMCD

From: Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines

No.

Descriptors

ACD

MDDR

TCMCD

  

1

2

3

1

2

1

2

3

  

<600

<800

<600

<600

<800

<600

<800

<600

1

AlogP

2.29

2.30

3.84

3.24

3.30

2.84

2.73

3.02

2

logD7.4

1.78

1.79

3.45

2.71

2.77

2.53

2.41

2.71

3

logS

−3.76

−3.79

−6.00

−5.51

−5.76

−4.34

−4.41

−4.71

4

MW

270

272

398

400

425

366

403

400

5

N HBA

3.22

3.24

4.41

4.83

5.22

5.27

6.32

5.82

6

N HBD

1.25

1.26

1.24

1.64

1.82

2.12

2.72

2.33

7

N rot

4.28

4.32

6.08

6.45

7.02

4.44

5.08

4.88

8

PSA

61.4

61.8

81.3

88.2

95.4

84.5

99.7

92.4

9

N HBAL

3.88

3.90

5.33

6.02

6.51

5.50

6.48

6.04

10

N HBDL

1.54

1.55

1.39

1.83

2.01

2.14

2.74

2.35

11

MSA

262

264

365

382

406

358

394

390

12

N C

13.5

13.6

19.6

21.2

22.4

20.3

22.4

22.2

13

N N

1.94

1.94

2.30

2.89

3.03

0.477

0.300

0.459

14

N O

1.94

1.96

3.03

3.12

3.48

5.03

6.18

5.59

15

N Halogen

0.655

0.658

1.12

0.647

0.664

0.139

0.0130

0.154

16

N Atom

18.3

18.4

26.5

28.2

29.9

26.1

28.9

28.5

17

N Bonds

19.2

19.3

28.5

30.6

32.5

28.3

31.5

31.0

18

N positive

0.0478

0.048

0.0706

0.0519

0.056

0.0348

0.017

0.0347

19

N negative

0.0508

0.052

0.0797

0.0696

0.074

0.0341

0.012

0.0341

20

N Spiro

0.00428

0.0040

0.0101

0.0200

0.021

0.0388

0.042

0.0459

21

N BHA

0.0229

0.0240

0.0355

0.106

0.121

0.456

0.542

0.503

22

N Ringb

10.6

10.7

16.8

18.6

19.3

16.9

18.7

18.5

23

N aromatic

8.16

8.19

13.0

12.4

12.7

5.79

6.01

6.07

24

N Bridge

0.0880

0.0930

0.139

0.456

0.555

1.75

2.13

1.92

25

N Rings

1.92

1.93

3.00

3.41

3.52

3.27

3.59

3.58

26

N AR

1.43

1.44

2.27

2.19

2.25

0.999

1.03

1.05

27

N RA

1.65

1.66

2.43

2.52

2.59

1.51

1.67

1.61

28

N R3

0.0407

0.041

0.0198

0.0401

0.043

0.0770

0.0721

0.0823

29

N R4

0.00864

0.0090

0.00635

0.0427

0.044

0.0111

0.0120

0.0103

30

N R5

0.474

0.475

0.644

0.815

0.825

0.705

0.696

0.762

31

N R6

1.38

1.38

2.31

2.44

2.53

2.35

2.68

2.59

32

N R7

0.0154

0.015

0.0193

0.0625

0.062

0.0693

0.064

0.0735

33

N R8

0.00202

0.0020

0.00148

0.00356

0.0040

0.0128

0.020

0.0152

34

N R9+

6.21E-4

8.27E-4

0.00285

0.00620

0.018

0.0425

0.043

0.0446

35

N Chains

21.0

21.1

26.7

30.6

32.7

33.3

37.3

36.5

36

N ChainA

8.51

8.55

12.7

13.5

14.0

12.0

13.3

13.1

37

N Stereo

0.550

0.561

0.720

1.25

1.49

4.14

5.12

4.76

38

N StereoB

0.163

0.166

0.442

0.493

0.524

1.06

1.09

1.13

39

SC0

18.3

18.4

26.5

28.2

29.9

26.0

28.9

28.4

40

SC1

19.2

19.3

28.5

30.6

32.5

28.3

31.5

31.0

41

SC2

26.1

26.3

40.0

43.2

45.9

42.9

48.1

47.4

42

SC3P

32.0

32.3

51.5

56.5

60.0

60.0

67.8

66.9

43

SC3C

6.20

6.25

9.88

10.7

11.5

13.6

15.4

15.4

44

SC3CH

0.0407

0.041

0.0198

0.0401

0.043

0.0770

0.072

0.0823