Table 5.
Polynomial correlations between retention parameter (RM0) and ADME descriptors of studied compounds
| Modifier |
Dependent variable
|
Polynomial regression:
Y = a · (RM0)2 + b · RM0 + c |
Eq . | |||||
|---|---|---|---|---|---|---|---|---|
| Y | a | b | c | r | F | s | ||
| Methanol | KI | -0.0807 | 0.6604 | -1.2173 | 0.9200 | 30.3 | 0.0903 | 3 |
| Acetone | KI | -0.0885 | 0.7579 | -1.5169 | 0.9407 | 42.3 | 0.0782 | 4 |
| Tetrahydrofuran | KI | -0.1545 | 1.1238 | -1.9476 | 0.9481 | 48.8 | 0.0733 | 5 |
| Methanol | PI | -0.0657 | 0.5851 | -1.5263 | 0.9153 | 28.4 | 0.0989 | 6 |
| 2-Propanol | PI | -0.1967 | 1.1643 | -1.9652 | 0.9002 | 23.5 | 0.1069 | 7 |
| Acetone | PI | -0.0524 | 0.5535 | -1.6536 | 0.9528 | 54.2 | 0.0745 | 8 |
| Acetonitrile | PI | -0.1739 | 1.1724 | -2.1923 | 0.9040 | 24.6 | 0.1049 | 9 |
| Tetrahydrofuran | PI | -0.0548 | 0.5981 | -1.7104 | 0.9507 | 51.7 | 0.0761 | 10 |
| Methanol | Caco-2 | 0.1015 | 9.8956 | -1.2877 | 0.8045 | 10.0968 | 9.7347 | 11 |
| Acetone | GPCR | 0.0108 | 0.0520 | -0.2221 | 0.7534 | 7.2244 | 0.1097 | 12 |
| 2-Propanol | NRL | -0.1709 | 0.9461 | -1.375 | 0.8013 | 9.8696 | 0.1149 | 13 |
| Acetonitrile | BBB% | -5.1906 | 26.874 | -28.00 | 0.7433 | 6.7929 | 2.0227 | 14 |
| Acetone | MDCK | 5.6721 | -38.794 | 66.88 | 0.6624 | 4.3025 | 6.2033 | 15 |