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. Author manuscript; available in PMC: 2020 Feb 1.
Published in final edited form as: Bioorg Chem. 2018 Oct 23;82:290–305. doi: 10.1016/j.bioorg.2018.10.044

Table 5.

Pharmacokinetic prediction of the synthesized compounds by Molinspiration v2016.10.

Compound miLog Pa TPSAb nONc nOHNHd nviolation Nrotbe Mol Volf MWtg %ABSh
3a 3.08 80.14 5 1 0 0 256.10 315.28 81.35%
3b 3.73 80.14 5 1 0 0 269.63 349.73 81.35%
3c 3.86 80.14 5 1 0 0 273.98 394.18 81.35%
3d 3.50 80.14 5 1 0 0 272.66 329.31 81.35%
3e 3.59 69.29 5 0 0 0 273.04 329.31 85.09%
3f 3.97 69.29 5 0 0 1 289.84 343.34 85.09%
5a 4.39 99.50 7 0 0 1 334.38 411.37 74.67%
5b 4.02 99.50 7 0 0 0 317.58 397.34 74.67%
6 4.93 106.59 7 1 0 2 395.84 495.87 72.23%
a

Logarithm of partition coefficient between n-octanol and water (miLogP).

b

Topological polar surface area (TPSA).

c

Number of hydrogen bond acceptors (n-ON).

d

Number of hydrogen bond donors (n-OHNH).

e

Number of rotatable bonds (n-rotb).

f

Molecular Volume.

g

Molecular weight (MWt).

h

Percentage of absorption (%ABS).