Table 10. Bioactivity Scores, Drug Properties, and Toxicity Risks of 7a–sa.
| bioactivity |
drug
properties |
energy
parameters |
toxicity
risks |
||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| entry | GPCRL | ICM | KI | NRL | PI | EI | drug-likeness | drug score | H.E. | G.E. | T.E. | Mut | Tum | Irrit | R.E. |
| 7a | –0.27 | 0.19 | 0.09 | –0.40 | 0.25 | 0.45 | –23.67 | 0.46 | –19.14 | 0.091 | 73.50 | Nil | Nil | Nil | Nil |
| 7b | –0.51 | –0.02 | –0.11 | –0.27 | 0.05 | 0.31 | –23.16 | 0.28 | –19.15 | 0.093 | 73.51 | Nil | Nil | Nil | Nil |
| 7c | –0.74 | –0.28 | –0.15 | –0.58 | 0.23 | 0.43 | –24.68 | 0.42 | –20.28 | 0.097 | 82.70 | Nil | Nil | Nil | Nil |
| 7d | –0.31 | 0.04 | –0.03 | –0.90 | 0.07 | 0.31 | –21.99 | 0.47 | –14.98 | 0.097 | 78.22 | Nil | Nil | Nil | Nil |
| 7e | –0.32 | 0.09 | 0.05 | –0.32 | 0.16 | 0.28 | –30.14 | 0.44 | –22.08 | 0.098 | 98.84 | Nil | Nil | Nil | Nil |
| 7f | –0.51 | –0.09 | –0.12 | –0.20 | –0.01 | 0.16 | 29.73 | 0.27 | –25.02 | 0.099 | 97.07 | Nil | Nil | Nil | Nil |
| 7g | –0.72 | –0.33 | –0.17 | –0.50 | 0.14 | 0.25 | –31.23 | 0.39 | –24.93 | 0.099 | 100.91 | Nil | Nil | Nil | Nil |
| 7h | –0.34 | –0.04 | –0.05 | –0.75 | 0.01 | 0.16 | –28.52 | 0.46 | –26.53 | 0.098 | 95.14 | Nil | Nil | Nil | Nil |
| 7i | –0.02 | 0.11 | 0.27 | –0.15 | 0.32 | 0.32 | –24.92 | 0.43 | –13.78 | 0.094 | 123.59 | Nil | Nil | Nil | Nil |
| 7j | –0.20 | –0.06 | 0.12 | –0.05 | 0.17 | 0.21 | –24.56 | 0.27 | –18.60 | 0.096 | 121.20 | Nil | Nil | Nil | Nil |
| 7k | –0.42 | –0.27 | 0.04 | –0.34 | 0.29 | 0.28 | –26.17 | 0.37 | –18.06 | 0.096 | 121.22 | Nil | Nil | Nil | Nil |
| 7l | –0.04 | –0.01 | 0.18 | –0.54 | 0.19 | 0.21 | –23.42 | 0.45 | –19.49 | 0.094 | 122.26 | Nil | Nil | Nil | Nil |
a
GPCRL: G protein-coupled receptor ligand; ICM: ion channel modulator; KI: kinase inhibitor; NRL: nuclear receptor ligand; PI: protease inhibitor; EI: enzyme inhibitor; H.E.: hydration energy (kcal/mol); G.E.: gradient energy (kcal/molA°); T.E.: total energy (kcal/mol); Mut: mutagenic; Tum: tumorigenic; Irrit: irritant; and R.E.: reproductive effect.