Table 2.
Detailing of In Silico Permeability Parameters for Some Selected Compounds and Comparison with IC50 Valúes
| compound | IC50 (μg/mL) | QPlogPo/wa | QPPCacob | QPPMDCKc | SASAd |
|---|---|---|---|---|---|
| 5a | 1.61 ± 0.11 | 4.08 | 1794.2 | 1465.8 | 563.86 |
| 5b | 3.32 ± 0.51 | 4.63 | 3707.8 | 3212.5 | 569.57 |
| 5c | 4.69 ± 1.20 | 5.06 | 3639.2 | 3188.8 | 589.42 |
| 5d | 4.79 ± 0.19 | 5.21 | 3600.4 | 6855.0 | 582.84 |
| 5e | 5.18 ± 1.67 | 5.68 | 3448.6 | 10 000.0 | 605.77 |
| 5f | 6.35 ± 0.70 | 4.47 | 605.7 | 444.7 | 624.51 |
| 5j | 6.72 ± 0.58 | 4.40 | 1155.8 | 900.70 | 661.59 |
| 11a | 6.53 ± 0.45 | 5.75 | 3352.8 | 10 000.0 | 608.64 |
| 11b | 6.93 ± 0.37 | 6.45 | 3384.2 | 10 000.0 | 654.63 |
| 5y | 7.36 ± 0.78 | 4.80 | 3269.7 | 4617.9 | 563.87 |
| 5l | 7.50 ± 1.01 | 5.42 | 3588.0 | 8068.2 | 595.47 |
| 5n | 9.01 ± 0.25 | 4.16 | 429.4 | 307.3 | 605.51 |
| 11c | 12.30 ± 0.87 | 5.97 | 3910.5 | 10 000.0 | 653.20 |
| 5q | 14.69 ± 1.26 | 4.95 | 3500.7 | 2967.1 | 603.41 |
| 5s | 22.76 ± 0.34 | 6.82 | 4104.2 | 3532.7 | 734.32 |
| 5t | NI | 4.14 | 102.0 | 82.6 | 604.58 |
| 5u | NI | 4.36 | 345.8 | 298.6 | 575.65 |
| 9d | NI | 2.44 | 149.7 | 112.6 | 561.09 |
a
QPlogPo/w—predicted octanol/water partition coefficient (−2.0 to 6.5).
b
QPPCaco—predicted apparent Caco-2 cell permeability in nm/s (<25 poor, >500 great).
c
QPPMDCK—predicted apparent MDCK cell permeability in nm/s (<25 poor, >500 great).
d
Total solvent accessible surface area (SASA) in square angstroms (300–1000). Range values are related to 95% of known drugs.64 Predictions relate to drug absorption as oral dosage form. Values for the entire library of compounds can be found in File S1.