| molecular weight |
433.481 |
442.51 |
477.623 |
130.0–725.0 |
| no. of hydrogen bond donors |
3 |
0 |
1 |
0–6.0 |
| no. of hydrogen bond acceptors |
3.5 |
6.0 |
6.75 |
2.0–20.0 |
| predicted
aqueous solubility (QP log S) |
–6.3 |
–7.2 |
–7.7 |
–6.5–0.5 |
| predicted polarizability in cubic angstroms (QPPolrz) |
46.4 |
49.8 |
53.4 |
13.0–70.0 |
| predicted
hexane/gas partition coefficient (QP log PC16) |
14.4 |
13.9 |
15.1 |
4.0–18.0 |
| predicted octanol/gas partition coefficient
(QP log Poct) |
21.9 |
20.1 |
23.2 |
8.0–35.0 |
| predicted
water/gas partition coefficient (QP log PW) |
12.0 |
9.9 |
10.9 |
4.0–45.0 |
| predicted octanol/water partition coefficient
(QP log PO/W) |
5.2 |
5.4 |
6.0 |
–2.0–6.5 |
| conformation-independent
predicted aqueous solubility (CIQP logS) |
–6.9 |
–6.9 |
–7.4 |
–6.5–0.5 |
| predicted IC50 value for blockage of
HERG K+ channels (QP log HERG) |
–5.2 |
–7.0 |
–6.3 |
concern = <−5 |
| predicted apparent Caco-2 cell permeability
in nm/s (QPPCaco) |
1551.8 |
2414.1 |
3749.9 |
<25 = poor; >500 = great |
| no. of primary metabolites
(#metab) |
4 |
3 |
6 |
1.0–8.0 |
| predicted brain/blood partition coefficient (QP log BB) |
–0.5 |
–0.2 |
–0.1 |
–3.0–1.2 |
| predicted apparent MDCK cell permeability in nm/s
(QPPMDCK) |
1566.7 |
2610.7 |
3581.6 |
<25 = poor; >500 = great |
| predicted skin permeability (QP log Kp) |
–0.8 |
–1.0 |
–0.9 |
–8.0 to −1.0 |
| prediction of binding to human serum albumin (QP log Khsa) |
0.7 |
0.8 |
1.1 |
–1.5–1.5 |
| predicted human oral absorption (pHOA) |
100 |
100 |
100 |
<25% is poor |
| predicted
central nervous system activity (CNS) |
–1 |
0 |
0 |
–2 to +2 |
| number of violations of
the 95% range (#stars) |
0 |
1 |
1 |
|
| number of violations of
Lipinski’s rule of five (VR05) |
1 |
1 |
1 |
maximum is
4 |
| number of violations of Jorgensen’s
rule of three (VR03) |
1 |
1 |
1 |
maximum is 3 |
