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. 2020 Nov 5;10(12):509. doi: 10.1007/s13205-020-02481-1

Table 3.

In silico ADME profiling of the compounds

Compounds Mol. weight CNS donorHB accptHB QPlogPo/w QPlogBB Percent human oral absorption Rule of five violation Rule of three violation
C1 192.17 − 1 2 4 0.341 − 0.977 70.84 0 0
C3 320.35 0 0 7 2.276 − 0.291 96.85 0 0
C4 276.24 − 1 0 7.5 0.446 − 0.927 75.22 0 0
C5 220.22 0 0 4.95 1.268 − 0.217 93.6 0 0
C6 340.33 − 1 0 7.5 1.642 − 0.82 84.31 0 0
C7 292.30 0 0 7 1.675 − 0.305 91.63 0 0
C8 292.28 − 2 2 6 1.297 − 1.871 70.27 0 0
C9 332.35 − 2 0 7.5 1.996 − 1.141 86.42 0 0
C10 276.24 − 1 0 7.5 0.38 − 0.969 74.13 0 0
C11 275.26 − 1 1 7.5 0.817 − 0.971 76.92 0 0
C12 236.11 − 2 3 6 − 0.127 − 1.758 43.26 0 1
C13 220.18 − 2 1 4.25 0.891 − 1.321 56.34 0 1
C14 262.21 − 2 1 7 0.648 − 1.321 56.99 0 0
C15 292.30 0 0 7 1.005 − 0.62 82.47 0 0

Mol. Weight molecular weight, donorHB hydrogen bond donor, accptHB hydrogen bond acceptor, BBB blood brain barrier, PSA polar surface area