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Table 4 Physicochemical properties of synthetic derivatives of genistein assessed in silico

From: Synthetic genistein derivatives as modulators of glycosaminoglycan storage

Compound MW cLogP tPSA HBA HBD LogBB
Genistein 270.24 2.27 89.82 5 3 −0.86
IFG-001 389.37 4.23 121.91 7 4 −1.12
IFG-018 508.65 8.64 93.06 6 2 0.08
IFG-021 770.69 3.23 235.18 18 2 −2.97
IFG-027 310.30 3.45 75.99 5 2 −0.46
IFG-032 396.35 2.10 105.20 8 0 −1.10
IFG-034 432.39 4.20 119.36 8 2 −0.98
IFG-035 390.43 5.55 53.99 5 0 0.19
IFG-036 356.33 3.04 102.29 7 2 −0.91
IFG-037 384.38 3.85 102.29 7 2 −0.79
IFG-038 625.10 4.11 133.19 8 3 −1.20
IFG-042 498.52 5.44 117.59 9 1 −0.77
IFG-043 360.36 4.40 75.99 5 2 −0.31
IFG-046 556.14 3.74 146.20 10 2 −1.45
IFG-048 384.38 3.85 105.12 7 2 −0.83
IFG-050 326.30 2.64 88.52 6 2 −0.77
IFG-051 400.42 5.58 64.99 5 1 0.03
IFG-052 472.44 5.38 108.36 8 1 −0.64
IFG-053 584.66 8.28 112.57 7 1 −0.26
IFG-054 328.27 2.05 116.12 7 3 −1.27
IFG-060 474.47 4.51 122.19 8 2 −0.98
IFG-061 496.44 3.37 108.36 7 1 −0.95
IFG-062 390.39 4.46 85.22 6 2 −0.44
IFG-063 354.31 3.30 102.29 7 2 −0.87
IFG-064 402.44 5.67 64.99 5 1 0.04
IFG-065 444.52 6.69 53.99 5 0 0.36
IFG-066 312.32 3.54 78.82 5 2 −0.49
IFG-067 402.40 4.43 82.06 6 1 −0.40
IFG-070 342.16 2.67 102.29 7 2 −0.97
IFG-071 398.40 3.92 102.29 7 2 −0.78
IFG-072 328.31 2.44 96.22 6 3 −0.91
IFG-073 314.22 2.17 96.22 6 3 −0.95
IFG-074 569.73 4.17 116.12 7 3 −0.94
  1. MW – molecular weight [Da], cLogP – calculated octanol/water partition coefficient, tPSA – topological polar surface area [Å2], HBA – hydrogen bond acceptor number (O + N), HBD – hydrogen bond donor number (OH + NH), LogBB – predicted BBB permeation.