Table 5.
Data set details.
| Dataset | Subset | Train Size | Test Size |
|---|---|---|---|
| Human microsomal intrinsic clearance log10 rate) (µL/min/mg protein) | 1 | 69,176 | 17,294 |
| Human CYP450 inhibition log10(IC50 µM) | 1 | 3019 | 755 |
| 2 | 71,695 | 17,924 | |
| Solubility log10 (µM) | 1 (HCl) | 10,650 | 2659 |
| 2 (PBS) | 10,650 | 2664 | |
| 3 (SIF) | 10,650 | 2645 | |
| PXR induction (POC) | 1 @ 2 uM | 19,902 | 4981 |
| 2 @ 10 uM | 17,414 | 4256 | |
| 3 @ 2 uM | 8883 | 2223 | |
| 4 @ 10 uM | 8205 | 2054 | |
| 5 @ 10 uM | 10,047 | 2511 | |
| 6 @ 2 uM | 10,047 | 2536 | |
| Bioavailability | 1 | 183 | 46 |
CYP450, cytochrome P450; HCl, hydrochloric acid; IC50: half maximal inhibitory concentration; phosphate-buffered saline; pregnane X receptor; POC, percentage of control; SIF, simulated intestinal fluid.