TABLE 3.
Physicochemical properties of benzoxaborole compounds
| Compound | Molecular massa (g/mol) | H-bond donor groups/H-bond acceptor groupsa | Aqueous solubilitya (μg/ml) | Log D (pH 7.4)b |
|---|---|---|---|---|
| Ideal skin permeant | <500 | <3 | 1–3 | |
| LSH001 | 387 | 2/5 | 9 | >2.63 |
| LSH002 | 421 | 2/5 | 37 | 0.44 ± 0.06 |
| LSH003 | 321 | 2/7 | 165 | 2.18 ± 0.08 |
| LSH023 | 334 | 2/5 | 103 | 2.45 ± 0.04 |
| LSH024 | 368 | 2/6 | 45 | 2.16 ± 0.07 |
| LSH026 | 306 | 2/4 | 22 | 1.86 ± 0.07 |
| LSH027 | 325 | 2/8 | 103 | 1.53c |
| LSH028 | 334 | 2/6 | 53 | 1.86 ± 0.02 |
| LSH029 | 393 | 2/11 | 14 | 1.95 ± 0.10 |
| LSH030 | 373 | 2/5 | 13 | 1.94 ± 0.06 |
| LSH032 | 386 | 2/5 | 11 | 0.88 ± 0.15 |
| LSH033 | 400 | 2/5 | 7 | 1.70 ± 0.15 |
a
Data were obtained using ChemBioDraw Ultra (version 13.0) modeling software.
b
Experimental data represent the mean ± SD (n = 3), unless indicated otherwise.
c
Experimental data (n = 1).