Table 2. Average Properties of Molecules from Analyzed Data Setsa.
| UCB1 |
UCB2 |
Enamine |
all |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| property | sol | insol | delta% | sol | insol | delta% | sol | insol | delta% | sol | insol | delta% |
| N | 71705 | 1294 | 37182 | 2288 | 47939 | 2681 | 156826 | 6263 | ||||
| MW | 321 | 347 | 7.8 | 295 | 368 | 22 | 358 | 389 | 8.3 | 336 | 372 | 10.2 |
| NA | 22.5 | 24.6 | 8.9 | 21 | 25.8 | 20.5 | 24.7 | 27 | 8.9 | 23.5 | 26 | 10.1 |
| PSA | 61 | 70.6 | 14.6 | 65.6 | 70.5 | 7.2 | 66.6 | 69.7 | 4.5 | 63.2 | 69.9 | 10.1 |
| acceptors | 3.76 | 4.3 | 13.4 | 4 | 4.7 | 16.1 | 4.5 | 5.7 | 23.5 | 4.03 | 5.03 | 22.1 |
| donors | 1.08 | 1.22 | 12.2 | 1.2 | 1.04 | –14.3 | 0.92 | 0.56 | –49 | 1.05 | 0.83 | –23 |
| rotatable bonds | 4.4 | 4.26 | –3.2 | 4.4 | 4.1 | –7.1 | 5.1 | 4.8 | –6.1 | 4.61 | 4.5 | –2.4 |
| log P | 2.8 | 2.82 | 0.7 | 2.94 | 3.23 | 9.4 | 2.98 | 3.19 | 6.8 | 2.88 | 3.13 | 8.3 |
| log S | –3.76 | –3.88 | –3.1 | –3.85 | –4.23 | –9.4 | –4.04 | –4.2 | –3.9 | –3.87 | –4.15 | –7 |
a
N is the number of molecules in the data set; MW—molecular weight; NA—number of nonhydrogen atoms; PSA—polar surface area; log P and log S are calculated using the ALOGPS 2.1 program.20