Table 5.
Solubility prediction parameters for molecular descriptors
| CID | QPlogpC1 | QPlogPW | Qplogpoct | QPlogPw | QPlogPo | QPlogS | ClQPlogS | QPlogHER | QPPCaco | QPPMDCK | QPlogKp |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 5,318,278.0 | 27.1 | 6.7 | 11.8 | 5.4 | 2.9 | −4.5 | −3.0 | − 4.1 | 1992.1 | 1042.1 | − 2.8 |
| 5,469,422.0 | 22.7 | 5.0 | 8.7 | 5.1 | 1.8 | −2.8 | −1.9 | − 4.0 | 3923.3 | 2167.8 | −2.3 |
| 5,469,423.0 | 25.8 | 6.3 | 14.3 | 10.0 | 1.5 | −3.3 | −2.2 | − 3.9 | 3923.0 | 2167.6 | −2.3 |
| 5,907,705.0 | 25.8 | 6.3 | 13.7 | 10.0 | 1.5 | −3.3 | −2.2 | −3.9 | 3923.1 | 2167.7 | −2.3 |
| 443,637.0 | 30.4 | 6.9 | 10.9 | 5.1 | 3.1 | −5.8 | −2.6 | −5.4 | 2297.1 | 1215.5 | −2.8 |
| 44,264,122.0 | 27.4 | 6.7 | 11.7 | 5.5 | 3.0 | −4.8 | − 3.0 | − 4.5 | 1992.2 | 1042.1 | −2.8 |
| 71,424,203.0 | 30.4 | 7.3 | 15.4 | 10.2 | 2.1 | −4.3 | − 2.2 | − 4.4 | 4024.7 | 2228.4 | −2.3 |
| 10,852,057.0 | 24.6 | 5.5 | 10.6 | 5.1 | 2.1 | −3.2 | −2.3 | −4.0 | 3923.3 | 2167.8 | −2.3 |
| 14,407,192.0 | 25.4 | 6.2 | 10.8 | 5.4 | 2.6 | −4.3 | −2.6 | −4.3 | 1853.1 | 963.6 | −2.8 |
| 19,792,482.0 | 29.5 | 7.5 | 18.3 | 5.3 | 3.3 | −5.1 | − 3.4 | − 4.6 | 3892.8 | 10,000.0 | −2.3 |
| 19,792,563.0 | 29.7 | 6.6 | 11.1 | 5.3 | 2.9 | −4.6 | −2.4 | − 4.6 | 3892.8 | 2149.6 | −2.3 |
| 22,321,203.0 | 25.1 | 6.3 | 11.1 | 5.1 | 2.7 | −4.5 | −2.9 | −4.6 | 1338.3 | 677.9 | −3.0 |
| 24,952,793.0 | 30.3 | −7.7 | 13.7 | 8.4 | 2.4 | −4.9 | −3.3 | −18.3 | 1409.6 | 717.0 | −2.7 |
| 24,952,797.0 | 26.6 | −9.3 | 22.7 | 7.5 | 2.3 | −4.3 | −3.9 | −17.7 | 1441.8 | 2759.8 | −3.1 |
| 24,966,389.0 | 29.5 | −8.5 | 13.8 | 7.6 | 2.4 | −4.9 | −2.9 | −17.7 | 1441.8 | 734.7 | −3.1 |
| 44,538,447.0 | 27.1 | −8.6 | 14.0 | 7.6 | 2.4 | −4.8 | −3.4 | −17.7 | 1387.8 | 2852.3 | −3.1 |
| 44,560,954.0 | 24.9 | −10.9 | 10.4 | 5.4 | 2.5 | −4.0 | −2.6 | −17.7 | 1853.1 | 963.7 | −2.8 |
| 44,610,342.0 | 32.4 | −7.3 | 14.7 | 7.7 | 2.8 | −5.8 | −2.5 | −17.7 | 1436.1 | 731.6 | −3.1 |
| 53,693,682.0 | 26.1 | −9.8 | 11.0 | 5.4 | 2.7 | −4.8 | −2.7 | −17.7 | 2084.0 | 1094.1 | −2.739 |
*QPlogPoct: predictedoctanol/gas partition coefficient;QPlogPw:predicted water/gas partition coefficient;QPlogPo/w: predicted octanol/water partition coefficient;ClQPlogS: conformation –independent predicted aqueous solubility, logs. S in mol dm− 3 is the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid; QPlogHERG: predicted IC 50value for blockage of HERG K+ channels;QPPCaCo: predicted apparent CaCo-2 cell permeability in nm/sec; Caco-2 cells are a model for the gut blood barrier;QPlogKp: predicted skin permeability, logKp; QPlogS: Predicted aqueous solubility, log S, S in mol dm− 3 is the concentration of solute in the saturated solution that is in equilibrium with the crystalline solid; QPPMDCK: Predicted apparent MDCK cell permeability in nm/sec, MDCK cells are considered to be a good mimic for the blood- barrier;QPlogpCl:Predicted hexadecane/gas partition coefficient