Table 4.
Principal drug characteristic predictions for NPASS compounds.
| NPASS compound ID | MW (130–725) | SASA (300−1000) | FOSA (0–750) | FISA (7–330) | PISA (0–450) | Volume (500–2000) | PHOA (<25%-poor, >80%-high) |
|---|---|---|---|---|---|---|---|
| NPC214620 | 170.12 | 273.73 | 90.35 | 183.38 | 0.00 | 398.07 | 60.39 |
| NPC52382 | 450.40 | 492.93 | 344.11 | 148.82 | 0.00 | 842.51 | 42.72 |
| NPC270578 | 405.40 | 492.93 | 344.11 | 148.82 | 0.00 | 842.51 | 42.72 |
| NPC473043 | 448.38 | 468.84 | 264.08 | 204.76 | 0.00 | 807.40 | 31.81 |
| NPC175107 | 492.39 | 505.02 | 275.29 | 229.29 | 0.00 | 893.00 | 17.48 |
| NPC22192 | 440.48 | 710.51 | 541.37 | 169.15 | 0.00 | 1175.41 | 68.36 |
| NPC169474 | 320.34 | 544.04 | 432.70 | 111.35 | 0.00 | 838.95 | 69.64 |
| NPC297657 | 326.35 | 486.40 | 288.36 | 198.05 | 0.00 | 793.81 | 67.08 |
| NPC19721 | 320.26 | 413.49 | 175.51 | 237.99 | 0.00 | 659.32 | 45.03 |
| NPC279121 | 286.24 | 284.77 | 174.51 | 210.26 | 0.00 | 617.49 | 65.98 |
| NPC10737 | 358.39 | 573.79 | 438.48 | 135.31 | 0.00 | 934.07 | 77.97 |
| NPC137813 | 458.46 | 633.15 | 513.79 | 119.36 | 0.00 | 1037.56 | 56.35 |
| NPC191146 | 396.44 | 589.20 | 499.81 | 89.39 | 0.00 | 1013.24 | 88.35 |
| NPC3825 | 354.36 | 525.85 | 368.18 | 157.67 | 0.00 | 872.99 | 64.50 |
| NPC161224 | 491.18 | 529.71 | 191.73 | 279.05 | 0.00 | 884.39 | 0.00 |
| NPC226294 | 448.38 | 497.96 | 313.91 | 184.05 | 0.00 | 844.39 | 34.60 |
| NPC19709 | 432.383 | 461.385 | 294.609 | 166.776 | 0.00 | 794.934 | 51.982 |
| NPC61506 | 304.256 | 475.401 | 257.966 | 217.435 | 0.00 | 724.859 | 55.51 |
| NPC107109 | 300.267 | 375.147 | 247.332 | 127.815 | 0.00 | 609.057 | 79.324 |
| NPC130230 | 286.24 | 372.91 | 182.49 | 190.42 | 0.00 | 611.19 | 69.09 |
| NPC175552 | 290.27 | 415.65 | 237.66 | 177.99 | 0.00 | 655.12 | 55.75 |