Accuracy of fuinc predictions using the Austin and Hallifax equations categorized into three different lipophilicity groups at different microsomal protein concentrations
logP/D | Austin Equation | Hallifax Equation | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| <2.5 (n = 62) | 2.5–5 (n = 51) | >5 (n = 14) | All (n = 127) | <2.5 (n = 62) | 2.5–5 (n = 51) | >5 (n = 14) | All (n = 127) | |||||||
| C = 0.1 mg/ml | ||||||||||||||
| Within 1.5-fold (%) | 98.4 | 72.5 | 35.7 | 81.1 | 98.4 | 82.4 | 35.7 | 85.0 | ||||||
| Outside 2-fold (%) | 0 | 9.8 | 35.7 | 7.9 | 0 | 7.8 | 50 | 8.7 | ||||||
| afe | 1.01 | 1.18 | 1.26 | 1.09 | 1.02 | 1.13 | 1.13 | 1.05 | ||||||
| rmse | 0.06 | 0.23 | 0.26 | 0.17 | 0.06 | 0.20 | 0.25 | 0.15 | ||||||
| C = 0.5 mg/ml | ||||||||||||||
| Within 1.5-fold (%) | 98.4 | 39.2 | 21.4 | 66.1 | 96.8 | 58.8 | 21.4 | 73.2 | ||||||
| Outside 2-fold (%) | 2.0 | 37.3 | 42.9 | 19.7 | 2.0 | 23.5 | 57.1 | 16.5 | ||||||
| afe | 1.01 | 1.61 | 1.58 | 1.28 | 1.06 | 1.18 | 1.32 | 1.07 | ||||||
| rmse | 0.12 | 0.32 | 0.16 | 0.23 | 0.12 | 0.24 | 0.16 | 0.18 | ||||||
| C = 1.0 mg/ml | ||||||||||||||
| Within 1.5-fold (%) | 93.5 | 21.6 | 21.4 | 59.1 | 93.5 | 52.9 | 14.3 | 68.5 | ||||||
| Outside 2-fold (%) | 0 | 54.9 | 42.9 | 26.8 | 2.0 | 39.2 | 57.1 | 22.8 | ||||||
| afe | 1.03 | 1.85 | 1.59 | 1.37 | 1.07 | 1.21 | 1.31 | 1.08 | ||||||
| rmse | 0.17 | 0.31 | 0.10 | 0.23 | 0.15 | 0.23 | 0.10 | 0.18 | ||||||