Table 7.
Chemical structure and corresponding observed and predicted activities obtained from QSARINS.
| Compounds | R | R′ | Experimental endpoint | Predicted by model equation | Predicted model equation residual |
|---|---|---|---|---|---|
| 3a | 4-OH |
|
4.38 | 5.22 | 2.39 |
| 3b | 4-OH |
|
5.35 | 5.22 | -0.12 |
| 3c | 4-OH |
|
6.23 | 7.16 | 0.93 |
| 3d | 4-OH |
|
6.38 | 6.57 | 0.192 |
| 3e | 4-OH |
|
2.41 | 2.39 | -0.015 |
| 3f | 4-OH |
|
2.41 | 2.69 | -0.035 |
| 3g | 4-OH |
|
2.88 | 1.56 | -1.31 |
| 3h | 4-OH |
|
3.03 | 2.94 | -0.08 |
| 3i | 4-OH |
|
3.69 | 3.54 | -0.14 |
| 3j | 4-OH |
|
3.98 | 3.36 | -0.6 |
| 3k | 4-OH |
|
4.01 | 2.82 | -1.18 |
| 4a | 2-OH |
|
5.85 | 5.92 | 0.07 |
| 4b | 2-OH |
|
4.13 | 4.25 | 0.12 |
| 4c | 2-OH |
|
4.23 | 6.04 | 1.81 |
| 4d | 2-OH |
|
5.72 | 5.47 | -0.24 |
| 4e | 2-OH |
|
2.40 | 2.55 | 0.155 |
| 4f | 2-OH |
|
2.19 | 2.188 | -0.0015 |
| 4g | 2-OH |
|
2.47 | 2.46 | -0.003 |
| 4h | 2-OH |
|
2.33 | 2.59 | 0.26 |
| 4i | 2-OH |
|
2.69 | 2.68 | -0.013 |
| 4j | 2-OH |
|
2.88 | 2.62 | -0.25 |
| 4k | 2-OH |
|
2.40 | 2.47 | 0.074 |