Molecular Docking, Synthesis, and Tyrosinase Inhibition Activity of Acetophenone Amide: Potential Inhibitor of Melanogenesis
Table 2
Pharmacokinetic assessment of synthesized drugs 3(a–e) and 5(a–e).
Compound
(A2)
Vol (A3)
RO5
3a
313.10
5
2
2.54
-2.65
75.69
301.07
0.16
Yes
3b
313.10
5
2
2.51
-2.78
75.69
300.99
0.49
Yes
3c
329.09
6
3
2.76
-3.23
92.24
312.25
0.74
Yes
3d
329.09
6
3
1.96
-2.40
91.17
313.72
0.60
Yes
3e
329.09
6
3
2.10
-2.62
93.31
311.77
-0.08
Yes
5a
323.12
4
1
3.52
-3.67
57.48
334.19
-0.60
Yes
5b
339.11
5
2
2.96
-3.33
75.09
344.74
-0.05
Yes
5c
355.11
6
3
2.72
-3.11
91.64
355.34
-0.08
Yes
5d
357.08
4
1
4.12
-4.73
57.48
351.39
-0.04
Yes
5e
341.13
5
2
2.82
-3.30
75.09
336.60
-0.01
Yes
Kojic acid
142.03
4
2
-1.07
-0.08
56.19
148.32
-1.04
Yes
Arbutin
272.09
7
5
-1.14
-0.96
97.71
228.69
-1.04
Yes
M.Wt: molecular weight; HBA: number of hydrogen bond acceptor; HBD: number of hydrogen bond donor, LogP: partition coefficient; LogS: lipophilicity of water; PSA: total polar surface area; RO5: Lipinski’s rule of 5.
