Table 4.
in silico ADME properties for KQB and CTN.
|
Properties |
KQB |
CTN |
|---|---|---|
|
Molecular formula/MW |
C14H16O5/267.2 |
C10H18O3/186.2 |
|
No. H‐bond acceptor |
5 |
3 |
|
No. H‐bond donor |
3 |
3 |
|
LogPO/W |
1.73 |
1.51 |
|
No. rotatable bonds |
2 |
0 |
|
TPSA |
94.83 |
60.69 |
|
LogKP (skin permeation) |
‐7.39 |
−6.96 |
|
Lipinski's rule violation |
No |
No |
|
Bioavailability score |
0.55 |
0.55 |
|
GI absorption |
Yes |
Low |
|
BBB permeation |
No |
No |
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