Table 4.
Properties | 4a | 4b | 4c | 4d | 4e | 6a | 6b | 6c | 6d | 6e |
---|---|---|---|---|---|---|---|---|---|---|
MW | 327 | 327 | 343 | 343 | 343 | 337 | 353 | 353 | 369 | 371 |
HBA | 4 | 4 | 5 | 5 | 5 | 3 | 4 | 4 | 5 | 3 |
HBD | 2 | 2 | 3 | 3 | 3 | 1 | 2 | 2 | 3 | 1 |
Log P | 2.8 | 3.8 | 3.4 | 3.4 | 3.5 | 4.8 | 4.4 | 4.5 | 4.1 | 4.5 |
PSA | 61 | 61 | 77 | 76 | 78 | 42 | 59 | 60 | 77 | 42 |
MV | 328 | 328 | 339 | 341 | 339 | 361 | 372 | 372 | 382 | 378 |
Drug score | 1.09 | 1.11 | 1.41 | 1.30 | 0.85 | 0.35 | 0.42 | 0.68 | 0.69 | 0.83 |
RO5 | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes |
Abbreviations: MW, molecular weight (g/mol); HBA, hydrogen bond acceptor; HBD, hydrogen bond donor; Log P, lipophilicity of partition coefficient; PSA, polar surface area; MV, molar volume (A3); RO5, rule of five.