PMC:7784829 / 20277-21807 JSONTXT

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In-silico prediction of drug-likeness for curcumin derivatives[a].\nCompound MW LogP SA HBA HBD nviolations Rotatable bonds\nBHBC 534.78 8.93 236.0 4 3 1 6\nMNC 538.59 6.14 232.11 7 2 1 11\nBDMC 308.33 3.83 133.51 4 3   5\n1 270.353 4.21 115.89 3 1   4\n2 332.739 3.79 136.57 5 4   4\n3 314.337 3.77 133.64 5 4   4\n4 322.36 4.36 139.56 3 3   4\n5 364.441 4.93 159.62 4 0   5\n6 320.388 4.95 141.45 4 3   1\n7 325.32 3.60 138.02 5 1   6\n8 329.193 4.45 125.75 2 1   4\n9 462.181 5.24 164.71 7 2   0\n10 351.358 4.13 149.74 4 5   1\n11 360.375 5.07 149.89 2 1   3\n12 419.565 6.24 185.40 9 4   1\n13 389.495 5.22 171.67 4 4   1\n14 342.778 3.81 143.82 4 2   2\n15 469.629 4.38 208.20 6 5   1\n16 486.564 6.19 211.58 11 6 1 0\nDMC 342.391 3.20 146.43 5 2   9\nFAC 550.604 4.7 232.81 9 2   15\nIBC 556.655 5.24 240.62 7 1   15\nIVC 504.535 4.69 214.22 8 3   11\nSYC 430.453 3.77 180.12 10 8 1 3\n[a]  MW = Molecular weight, LogP = octanol-water partition coefficient, SA = Surface Area, HBA = Number of hydrogen bond acceptor, HBD = Number of hydrogen bond donor, nviolations = violations from Lipinski’s rule. BHBC: 3-5-di-tert-butyl-4-hydroxybenzaldehyde curcumin, MNC: 4-methoxy-1-naphthaldehyde curcumin, BDMC: Bis-demethoxy curcumin, DMC: Demethoxy curcumin, FAC: Ferulic-acid curcumin, IBC: Ibuprofen curcumin, IVC: Isovanillin curcumin, SYC: Syringaldehyde 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