Compound | Molecular Weight | C log P | HBA | HBD | Cad Value | Log D7.4 | Caco-2 Permeability |
---|---|---|---|---|---|---|---|
Da | ×10−6cm · s−1 | ||||||
1 | 549 | 4.8 | 9 | 2 | 14.1 | 2.3 | <0.5 |
2 | 506 | 2.1 | 9 | 3 | 15.3 | 2.2 | <0.5 |
3 | 559 | 4.9 | 9 | 2 | 14.3 | 2.7 | <0.5 |
4 | 550 | 1.7 | 11 | 4 | 19.2 | −1.8 | <0.5 |
5 | 536 | 2.3 | 10 | 3 | 16 | 2.4 | <0.5 |
6 | 537 | 3.5 | 10 | 2 | 15.4 | −0.9 | <0.5 |
7 | 523 | 2.6 | 9 | 2 | 14.9 | 1.0 | 1.2 |
8 | 518 | 3.2 | 9 | 1 | 12.9 | 2.1 | 7.9 |
9 | 527 | 4.4 | 8 | 1 | 11.7 | 2.7 | 20 |
10 | 511 | 3.8 | 8 | 1 | 11.7 | 2.2 | 20 |
11 | 535 | 3.2 | 9 | 1 | 13.1 | 0.6 | 1.4 |
12 | 537 | 3.4 | 9 | 1 | 13 | 0.8 | 5.0 |
13 | 565 | 4.2 | 10 | 1 | 12.8 | 1.4 | 20 |
14 | 493 | 2.4 | 8 | 2 | 14.2 | 0.6 | 1.7 |
15 | 581 | 3.2 | 10 | 1 | 13.9 | 0.6 | 1.6 |
16 | 555 | 3.6 | 10 | 1 | 12.6 | 1.0 | 1.9 |
C log P, calculated log P using the Medchem computer program (version 3.55; Biobyte Corp.); Cad value, total H-bonding free energy value calculated using HYBOT 5.0 (Raevsky, 1997); and log D7.4, experimentally determined octanol pH −7.4 buffer partition value.