Table 5.
Physicochemical descriptors for test set and training set compounds
| Compd No. | Pki | MW | log P | MR | Pol | Chi 0 | Chi V0 | Chi 1 | Chi V1 | Chi 2 | Chi V2 | Chi 3 | Chi V3 | RTI | BTI | WTI | MV | P |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 4.74 | 359.98 | 2.25 | 59.07 | 23.71 | 11.59 | 10.83 | 6.93 | 5.77 | 6.62 | 5.44 | 1.44 | 1.19 | 6.93 | 2.43 | 368 | 158.9 | 471.8 |
| 2 | 5.48 | 407.24 | 4.27 | 92.96 | 37.48 | 17.27 | 13.83 | 11.47 | 7.77 | 10.68 | 6.1 | 1.84 | 0.89 | 11.47 | 1.48 | 1340 | 242.1 | 698.4 |
| 3 | 5.3 | 397.2 | 2.89 | 85.48 | 34.43 | 16.56 | 13.24 | 10.97 | 7.42 | 10.33 | 5.88 | 1.84 | 0.88 | 10.97 | 1.49 | 1183 | 224.9 | 652.4 |
| 4 | 5.52 | 387.2 | 3.15 | 83.04 | 33.06 | 16.28 | 12.74 | 10.43 | 6.92 | 9.49 | 5.4 | 1.71 | 0.82 | 10.43 | 1.81 | 1083 | 232 | 651.3 |
| 5 | 3.8 | 281.08 | 1.54 | 51.14 | 20.66 | 10.72 | 8.832 | 6.52 | 4.77 | 6.1 | 3.65 | 1.25 | 0.55 | 6.52 | 2.34 | 311 | 142.7 | 421.3 |
| 6 | 5.05 | 400.24 | 3.56 | 90.97 | 36.09 | 17.15 | 13.28 | 10.81 | 7.19 | 10.22 | 5.66 | 2.01 | 0.88 | 10.81 | 1.82 | 1234 | 246 | 96.6 |
| 7 | 6.21 | 466.26 | 2.69 | 101.6 | 41.07 | 20.26 | 15.6 | 13.36 | 8.58 | 12.34 | 6.52 | 2.12 | 0.92 | 13.36 | 1.39 | 2272 | 269.7 | 788.2 |
| 8 | 6.09 | 477.29 | 2.74 | 107.56 | 43.36 | 20.97 | 16.13 | 13.86 | 8.86 | 12.69 | 6.7 | 2.12 | 0.93 | 13.86 | 1.38 | 2526 | 280.1 | 828.4 |
| 9 | 6.22 | 476.3 | 4.08 | 109.08 | 44.12 | 20.97 | 16.19 | 13.86 | 8.92 | 12.69 | 6.74 | 2.12 | 0.93 | 13.86 | 1.38 | 2526 | 286.9 | 834.2 |
| 10 | 6.7 | 580.35 | 4.6 | 119.36 | 46.94 | 25.26 | 19.02 | 15.79 | 11.3 | 16.19 | 9.25 | 4.42 | 1.62 | 15.79 | 1.41 | 3963 | 330.6 | 936.6 |
| 11 | 6.6 | 510.44 | 5.92 | 124.34 | 49.95 | 22.97 | 17.28 | 14.37 | 9.46 | 15.1 | 7.66 | 4.33 | 1.38 | 14.37 | 1.39 | 2972 | 366.8 | 987 |
| 12 | 4.11 | 253.23 | 0.85 | 57.19 | 23.93 | 12.41 | 8.779 | 8.09 | 4.96 | 7.49 | 3.79 | 1.32 | 0.51 | 8.09 | 1.86 | 504 | 153.9 | 468.7 |
| 13 | 4.21 | 286.69 | 2.32 | 64.28 | 26.63 | 13.28 | 10.03 | 8.49 | 5.61 | 8.12 | 4.44 | 1.61 | 0.67 | 8.49 | 1.87 | 592 | 172.6 | 510.5 |
| 14 | 4.28 | 304.68 | 3.12 | 64.04 | 26.68 | 14.15 | 10.41 | 8.9 | 5.8 | 8.61 | 4.62 | 1.77 | 0.71 | 8.9 | 1.94 | 673 | 178.4 | 517.4 |
| 15 | 4.38 | 331.14 | 2.59 | 67.37 | 27.74 | 13.28 | 10.83 | 8.49 | 6.02 | 8.12 | 4.85 | 1.61 | 0.77 | 8.49 | 1.87 | 592 | 176.8 | 525.1 |
| 16 | 4.43 | 266.27 | 2.25 | 65.57 | 26.6 | 13.28 | 9.33 | 8.50 | 5.27 | 8.02 | 4.1 | 1.52 | 0.58 | 8.50 | 1.88 | 581 | 176.9 | 512.2 |
| 17 | 4.96 | 302.3 | 2.76 | 76.84 | 31.76 | 14.98 | 10.83 | 10.08 | 6.27 | 9.39 | 4.85 | 1.59 | 0.64 | 10.08 | 1.55 | 878 | 194.8 | 578.4 |
| 18 | 5.04 | 308.33 | 2.8 | 73.89 | 31.12 | 14.28 | 11.12 | 9.58 | 6.81 | 9.05 | 5.71 | 1.59 | 0.84 | 9.58 | 1.58 | 773 | 184.2 | 561.6 |
| 19 | 5 | 342.77 | 3.36 | 78.49 | 33.06 | 15.15 | 12.32 | 9.99 | 7.4 | 9.58 | 6.31 | 1.79 | 0.99 | 9.99 | 1.6 | 877 | 196.2 | 597.5 |
| 20 | 5.46 | 342.77 | 3.36 | 78.49 | 33.06 | 15.15 | 12.32 | 9.97 | 7.4 | 9.68 | 6.31 | 1.88 | 0.99 | 9.97 | 1.59 | 891 | 196.2 | 597.5 |
| 21 | 6.04 | 419.51 | 4.27 | 108.77 | 45.11 | 19.67 | 15.07 | 13.54 | 9 | 12.44 | 7.16 | 1.93 | 0.96 | 13.54 | 1.25 | 2109 | 286.2 | 833.1 |
| 22 | 6.17 | 419.51 | 4.27 | 108.77 | 45.11 | 19.67 | 15.07 | 13.52 | 9 | 12.53 | 7.16 | 2 | 0.96 | 13.52 | 1.22 | 2221 | 286.2 | 833.1 |
| 23 | 5.77 | 405.49 | 3.84 | 104.09 | 43.27 | 18.97 | 14.57 | 13.04 | 8.75 | 12.1 | 7.02 | 1.93 | 0.95 | 13.04 | 1.28 | 1843 | 266.2 | 787.9 |
| 24 | 6.13 | 405.49 | 3.84 | 104.09 | 43.27 | 18.97 | 14.57 | 13.02 | 8.75 | 12.18 | 7.02 | 2 | 0.95 | 13.02 | 1.26 | 1941 | 266.2 | 787.9 |
| 25 | 5.62 | 407.46 | 2.09 | 101.21 | 42.08 | 18.97 | 14.48 | 13.02 | 8.66 | 12.18 | 6.95 | 2 | 0.95 | 13.02 | 1.26 | 1941 | 257.2 | 772.5 |
| 26 | 6.43 | 526.09 | 2.54 | 131.48 | 52.73 | 24.46 | 18.63 | 16.19 | 11.7 | 15.49 | 9.63 | 3.19 | 1.54 | 16.19 | 1.19 | 3983 | 341.7 | 1027.8 |
| 27 | 4.74 | 373.25 | 2.3 | 81.45 | 32.11 | 14.33 | 12.7 | 9.49 | 8.12 | 9.30 | 6.7 | 2.09 | 1.12 | 9.49 | 1.49 | 781 | 214 | 601.6 |
| 28 | 3.64 | 253.23 | 1.17 | 58.11 | 23.93 | 12.41 | 8.78 | 8.09 | 4.96 | 7.49 | 3.77 | 1.32 | 0.5 | 8.09 | 1.86 | 504 | 153.9 | 468.7 |
| 29 | 3.8 | 252.24 | 1.77 | 59.67 | 24.69 | 12.41 | 8.83 | 8.09 | 5.02 | 7.49 | 3.85 | 1.32 | 0.52 | 8.09 | 1.86 | 504 | 160.6 | 474.6 |
| 30 | 4.59 | 344.34 | 3.05 | 87.08 | 35.18 | 17.27 | 12.24 | 11.45 | 6.97 | 10.8 | 5.30 | 1.94 | 0.7 | 11.45 | 1.46 | 1383 | 224.4 | 663 |
| 31 | 4.52 | 334.37 | 3.42 | 83.26 | 33.8 | 15.69 | 12.12 | 10.56 | 7.31 | 9.82 | 5.76 | 1.65 | 0.74 | 10.56 | 1.49 | 1061 | 215.4 | 631.1 |
| 32 | 3.92 | 286.69 | 2.32 | 64.28 | 26.63 | 13.28 | 10.03 | 8.5 | 5.61 | 8.01 | 4.44 | 1.52 | 0.67 | 8.5 | 1.88 | 581 | 172.6 | 510.5 |
| 33 | 5.8 | 498.59 | 1.64 | 122.29 | 49.06 | 23.04 | 17.63 | 15.2 | 11.23 | 14.74 | 9.38 | 3.19 | 1.54 | 15.19 | 1.21 | 3284 | 309.5 | 947.7 |
Compound 1-27, training set; Compound 28-33, test set; MW, molecular weight; MR, molar refractivity; Pol, polarizibility; Chi 0-3, connectivity index of order 0-3, Chi V0-3, valence connectivity index of order 0-3; RTI, randic topological index; BTI, balaban topological index; WTI, wiener topological index; MV, molar volume; P, parachor.