Table 2. Assessment of drug-like properties of the lead molecules and wortmanin as verified by Qikprop.
Compound | MWa | HDb | HAc | QPlogPo/wd | PHOAe |
---|---|---|---|---|---|
6 | 530.62 | 0 | 11.15 | 3.89 | 86.15 |
9 | 268.28 | 3 | 6.50 | 1.04 | 76.51 |
12 | 246.19 | 3 | 6.50 | −0.93 | 42.63 |
13 | 397.44 | 2 | 8.00 | 2.60 | 78.29 |
17 | 310.32 | 7 | 7.00 | −0.49 | 36.24 |
18 | 385.34 | 1 | 8.20 | 1.35 | 64.90 |
20 | 314.75 | 0 | 5.50 | 2.39 | 93.30 |
21 | 270.27 | 0 | 6.00 | 1.17 | 85.13 |
25 | 369.44 | 0 | 6.20 | 3.54 | 100.00 |
26 | 364.38 | 1 | 6.00 | 3.46 | 100.00 |
27 | 356.39 | 2 | 6.25 | 2.85 | 88.63 |
33 | 424.67 | 3 | 6.00 | 2.94 | 77.19 |
36 | 471.34 | 2 | 9.00 | 3.80 | 95.70 |
37 | 256.26 | 0 | 3.75 | 2.78 | 100.00 |
40 | 436.55 | 3 | 5.50 | 5.13 | 100.00 |
Wortmaninf | 428.44 | 3 | 13.40 | 0.31 | 39.30 |
aMolecular weight (256.26–530.62).
bHydrogen bond donors (<5).
cHydrogen bond acceptors (<10).
dPredicted octanol/water partition co-efficient logP (recommended range: −2.0 to 6.5).
ePercentage of human oral absorption (<25% is poor and >80% is high).
fUsed as a positive control compound.