Table 9.
ADME predictions of top scored compounds.
| C | QP log Po/w1 | QPP- Caco2 | QP log B.B.3 | QPP-MDCK4 | QP log Khsa5 | MetR6 | PHOA7 |
|---|---|---|---|---|---|---|---|
| 18g | 3.524 | 62.806 | −1.768 | 46.094 | 0.214 | 6 | 66.803 |
| 13b1 | 3.606 | 2683.955 | −0.698 | 1438.153 | −0.05 | 3 | 100 |
| 19e | 3.411 | 290.144 | −2.14 | 130.171 | −0.097 | 4 | 78.033 |
| 19a | 3.746 | 323.686 | −1.674 | 146.509 | 0.346 | 2 | 93.806 |
| 16b | 3.784 | 251.098 | −1.595 | 332.05 | 0.266 | 3 | 92.054 |
| 16a | 3.544 | 300.192 | −1.505 | 262.463 | 0.187 | 3 | 92.039 |
| 15b | 3.472 | 76.153 | −1.903 | 56.786 | −0.114 | 7 | 67.996 |
| ARRY-403 | 2.664 | 170.959 | −1.879 | 200.448 | −0.156 | 6 | 82.508 |
| GK-A 1 | 4.515 | 22.249 | −2.361 | 47.821 | 0.115 | 3 | 64.54 |
| Piragliatin | 3.048 | 435.091 | −1.217 | 374.987 | 0.038 | 7 | 92.016 |
| RO-5305552 | 2.775 | 199.82 | −2.015 | 174.056 | −0.177 | 4 | 84.373 |
| ZINC08974524 | 4.32 | 2282.231 | −0.392 | 2329.878 | 0.362 | 4 | 100 |
Predicted [1: Octanol/water partition coefficient; 2: Caco-2 cell permeability (nm/s); 3: Brain/blood partition coefficient; 4: Apparent MDCK cell permeability (nm/s); 5: Human serum albumin binding]; 6: Number of metabolic reactions; 7: Percent human oral absorption.