Table 6. Druglikeness and pharmacokinetic parameters of the ligands.
|
Emodin |
Pirimiphos-methyl |
Cypermethrin |
|
|
Molecular weight g/mol |
270.24 |
305.33 |
416.30 |
|
Number of heavy atoms |
20 |
19 |
28 |
|
Number of aromatic heavy atoms |
12 |
6 |
12 |
|
Fraction Cps3 |
0.07 |
0.64 |
0.27 |
|
Number of rotatable bonds |
0 |
7 |
7 |
|
Number of H bond acceptors |
5 |
5 |
4 |
|
Number of H bond donors |
3 |
0 |
0 |
|
TPSA (Å2) |
94.83 |
98.61 |
59.32 |
|
Log Po/w (XLogP3) |
2.72 |
4.20 |
6.05 |
|
LogP |
2.52732 |
6.17798 |
|
|
Refractivity molar |
70.78 |
79.86 |
108.87 |
|
LogS (SILICOS-IT) |
-3.91 |
-3.16 |
-6.24 |
|
Blood-brain barrier (log BB) |
-0.948 |
0.049 |
0.147 |
|
Human intestinal absorption (%) |
87.671 |
94.716 |
92.464 |
|
Human ether-a-go-go-related gene inhibition |
No |
No |
No |
|
Acute oral toxicity (LD50, mol/kg) |
2.021 |
3.108 |
3.195 |
|
Oral rat chronic toxicity (LOAEL, log mg/kg_bw/day ) |
1.575 |
0.683 |
0.832 |
TPSA: Topological polar surface area, LD50: Lethal dose 50, LOAEL: Lowest-observed-adverse-effect level