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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