Skip to main content
. 2019 Dec 9;24(24):4505. doi: 10.3390/molecules24244505

Table 2.

The ADMET properties of all synthetic compounds.

Comp. HBDa HBAb RBNc logPd logSe PSAf HIAg PPBh BBBi CYP3A4j T1/2 (h)k HTl LD50(mg/kg)m
6a 0 10 11 1.84 −2.23 96.79 0.81 0.68 0.94 0 2.02 0 459.04
6b 0 10 12 1.90 −1.93 96.79 0.80 0.67 0.91 0 2.13 0 429.48
6c 0 10 13 2.48 −2.05 96.79 0.80 0.68 0.91 0 2.14 0 462.17
6d 0 10 15 3.39 −2.02 96.79 0.80 0.65 0.91 0 2.12 0 447.58
6e 0 10 17 4.31 −1.90 96.79 0.80 0.65 0.91 0 2.14 0 425.74
6f 0 10 19 5.22 −1.67 96.79 0.80 0.66 0.91 0 2.18 0 460.97
6g 0 10 21 6.13 −1.35 96.79 0.80 0.67 0.91 0 2.23 0 508.77
6h 0 6 4 0.97 −2.49 51.75 0.79 0.67 0.98 0 2.00 0 664.69
6i 1 6 6 0.47 −1.52 69.21 0.78 0.70 0.75 0 1.77 0 1011.08
8a 2 6 6 −0.09 −1.53 105.27 0.69 0.78 0.98 0 1.81 1 1027.40
8b 2 6 7 0.49 −1.87 105.27 0.72 0.79 0.98 0 1.88 1 988.28
8c 2 6 9 1.40 −2.30 105.27 0.72 0.80 0.98 0 1.89 1 1033.87
8d 2 6 11 2.31 −2.67 105.27 0.72 0.83 0.98 0 1.92 1 1099.10
8e 2 6 13 3.22 −2.97 105.27 0.72 0.85 0.98 0 2.03 1 1278.93
8f 2 6 15 4.14 −3.21 105.27 0.72 0.85 0.98 0 2.01 1 1318.54
9e 2 2 15 6.21 −4.45 60.22 0.69 0.89 0.99 0 1.93 1 961.82
10e 2 4 13 2.97 −2.60 82.74 0.70 0.91 0.99 0 1.85 1 1075.58
11e 2 2 13 5.27 −4.27 60.22 0.68 0.91 1.00 0 1.96 1 1653.45
12e 2 2 13 7.09 −6.11 60.22 0.69 0.92 0.99 0 2.12 1 1818.99
13e 2 4 13 2.97 −2.60 82.74 0.72 0.91 0.99 0 1.89 0 1070.63
14e 2 2 13 4.06 −3.66 85.33 0.41 0.90 1.00 0 1.78 0 1145.12
15e 2 4 13 3.83 −3.35 82.74 0.70 0.91 0.99 0 1.89 1 1128.86
16e 2 6 13 1.53 −1.68 105.27 0.68 0.85 0.99 0 1.82 1 1461.77
17e 2 4 13 5.65 −5.10 82.74 0.70 0.95 0.98 0 2.22 1 1217.90
18e 2 4 13 5.65 −5.10 82.74 0.72 0.96 0.95 0 1.99 1 1254.91
19e 4 4 13 4.31 −4.38 112.85 0.69 0.90 0.94 0 1.91 1 1167.64
20e 2 6 13 5.33 −4.57 112.68 0.43 0.93 0.98 0 2.29 0 973.08
21e 2 2 13 6.46 −6.02 85.33 0.47 0.94 0.99 0 2.00 1 966.72
22e 2 2 13 7.40 −6.99 60.22 0.69 0.91 0.99 0 2.07 1 904.88
23e 2 2 13 6.27 −5.55 70.92 0.75 0.95 0.99 0 2.27 1 995.92
24e 4 2 13 5.86 −5.15 90.33 0.72 0.95 0.96 0 2.01 1 1072.61
25e 2 2 15 7.54 −5.78 60.22 0.67 0.89 0.99 0 1.98 1 1322.11
26e 4 6 17 5.69 −3.28 119.71 0.45 0.87 0.85 0 1.93 1 1249.90
27e 2 6 19 6.14 −3.64 95.94 0.54 0.82 0.98 0 1.82 1 1217.58
28e 4 8 19 5.66 −3.13 137.57 0.46 0.77 0.94 0 2.02 1 1163.97
29e 2 8 21 6.11 −3.08 113.80 0.54 0.73 0.96 0 1.95 0 927.46
30e 4 4 13 3.78 −2.74 113.30 0.59 0.90 0.99 0 1.96 1 849.92
31e 4 4 13 3.78 −2.69 113.30 0.64 0.90 0.97 0 1.93 0 951.43
32e 4 4 13 3.78 −2.72 113.30 0.64 0.90 0.98 0 1.94 0 853.84
33e 2 6 17 5.21 −3.97 95.94 0.53 0.81 0.99 0 1.76 0 1184.47
34e 2 8 19 5.18 −3.62 113.80 0.54 0.76 0.98 0 1.63 0 1073.30
35e 2 8 19 5.18 −3.67 113.80 0.53 0.76 0.97 0 1.72 0 1061.01
9d 2 2 13 5.30 −4.11 60.22 0.69 0.91 0.99 0 1.92 1 1523.97
9f 2 2 17 7.12 −4.73 60.22 0.69 0.87 0.99 0 1.95 0 1003.19
9g 0 4 15 6.59 −5.34 52.46 0.55 0.88 0.98 0 1.96 1 6181.36
9h 0 4 17 7.50 −5.69 52.46 0.55 0.86 0.98 0 1.96 1 4624.51
9i 0 4 19 8.42 −5.96 52.46 0.55 0.85 0.98 0 1.96 0 3127.76
9j 2 4 13 2.57 −2.06 78.08 0.37 0.86 0.99 0 1.97 1 1574.67
9k 2 5 16 2.44 −1.41 87.01 0.37 0.85 0.99 0 1.90 0 1693.04
9l 0 6 15 3.86 −2.96 70.32 0.50 0.88 0.98 0 1.89 1 4511.05
9m 0 7 18 3.73 −2.14 79.25 0.50 0.86 0.98 0 1.83 0 4493.16
DOX 6 12 5 −0.04 −4.80 209.31 0.02 0.78 0.02 0 2.71 1 324.50
TMP 0 2 0 0.66 −1.51 22.52 0.93 0.49 0.99 0 1.77 0 1194.46

a HBD (hydrogen bond donor), b HBA (hydrogen bond acceptor), c RBN (number of rotatable bonds), d logP (log of the octanol/water partition coefficient), e log S (log of the aqueous solubility), and f PSA (polar surface area) were predicted using Discovery Studio 2.0 software. g HIA (human intestinal absorption), h PPB (plasma protein binding), I CYP3D4 (CYP3D4 inhibition), j T1/2 (half lifetime), k HT (human hepatoxicity), and l LD50 (median lethal dose) were calculated via http://admet.scbdd.com/home/index/