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. 2023 Oct 10;13(42):29749–29767. doi: 10.1039/d3ra05799b

Calculated physicochemical propertiesa.

Compound no. MW n HD n HA Log P Lipinski's rule Log S QED
3 270.15 1 5 2.581 Accepted −4.048 0.672
4 359.17 1 6 3.551 Accepted −4.453 0.358
5a 365.19 4 7 2.807 Accepted −4.213 0.24
5b 415.2 4 7 3.715 Accepted −4.814 0.189
5c 476.22 3 6 5.432 Accepted −6.462 0.102
5d 424.17 3 6 4.451 Accepted −5.031 0.243
6 419.17 2 10 4.926 Accepted −6.068 0.402
a

Where; MW, molecular weight; nHA, number of hydrogen bond acceptor; nHD, number of hydrogen bond donor; log S, logarithm of aqueous solubility value, log P, logarithm of the n-octanol/water distribution coefficient; QED, a measure of drug-likeness based on the concept of desirability.