Parameter Predicted | Model | Data Set | Tot cpds | Tot Correctly Predicted | Predicted Bin Size | Measured Bin Size | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Bin A | Bin B | Bin C | Bin D | Bin A | Bin B | Bin C | Bin D | |||||
Solubility | AP | All | 2778 | 1553 | 69 | 241 | 201 | 2267 | 582 | 319 | 340 | 1537 |
AP | Test | 691 | 410 | 13 | 46 | 47 | 585 | 101 | 78 | 92 | 420 | |
local | Test | 691 | 221 | 92 | 140 | 404 | 55 | 101 | 78 | 92 | 420 | |
Metabolic stability HLM CLint | AP | All | 4794 | 1779 | 973 | 1586 | 1444 | 791 | 1332 | 598 | 941 | 1923 |
AP | Test | 1199 | 442 | 231 | 385 | 382 | 201 | 340 | 135 | 232 | 492 | |
local | Test | 1199 | 766 | 235 | 236 | 309 | 419 | 340 | 135 | 232 | 492 | |
Permeability Caco-2 Papp | AP, Peff | All | 2586 | 1114 | 1072 | 856 | 341 | 317 | 962 | 306 | 399 | 919 |
AP, Peff | Test | 516 | 245 | 220 | 154 | 72 | 70 | 204 | 61 | 78 | 173 | |
local, Papp | Test | 516 | 317 | 166 | 90 | 87 | 173 | 204 | 61 | 78 | 173 |
AP, ADMET Predictor; CLint, in vitro intrinsic clearance; Peff, effective jejunal permeability; Papp, apparent permeability; Tot cpds, total number of compounds.