Table 8.
Physiocochemical properties of selected derivatives and clinical antifungal agents.
|
Cmpd |
MW |
clogP |
n ON/n OHNH |
n rot |
MV [Å3] |
TPSA [Å−2] |
n viol |
|---|---|---|---|---|---|---|---|
|
5 d |
374.264 |
4.1 |
4/1 |
6 |
316.96 |
46.92 |
0 |
|
5 f |
408.709 |
4.66 |
4/1 |
9 |
414.51 |
46.92 |
0 |
|
12 c |
495.981 |
3.46 |
8/2 |
9 |
414.51 |
105.98 |
0 |
|
fluconazole |
306.271 |
0.87 |
7/1 |
5 |
248.96 |
81.66 |
0 |
|
voriconazole |
349.311 |
2.59 |
6/1 |
5 |
285.11 |
76.73 |
0 |
|
itraconazole |
705.633 |
7.07 |
12/1 |
11 |
607.90 |
104.73 |
3 |
|
posaconazole |
700.777 |
5.74 |
12/1 |
12 |
623.35 |
115.72 |
3 |
|
oteseconazole |
527.394 |
5.2 |
7/1 |
9 |
401.65 |
85.96 |
2 |
n ON=H‐bond acceptor; n OHNH=H‐bond donor; n rot=number of rotatable bonds; MV=molecular volume; TPSA=topological polar surface area; n viol=number of Lipinsky violations (violations are italicised).