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. 2022 Jan 8;26(5):2595–2612. doi: 10.1007/s11030-021-10347-8

Table 1.

The Lipinski and Gelovani parameters of the anthranilamides 1019 calculated with Chemicalize.org program [57]

Cmpd Molecular formula Number of atoms MW log P HBD HBA MR (cm3 mol−1) TPSA (Å2) RBC
1 C27H27ClN4O 60 458.99 5.51 3 4 137.36 66.05 10
2 C25H28Cl2N4O3 62 503.42 5.18 3 5 137.65 92.35 10
3 C25H28BrClN4O3 62 547.88 5.34 3 5 140.47 92.35 10
4 C29H32N4O2 67 468.60 5.16 3 5 143.44 75.28 11
5 C27H33ClN4O4 69 513.04 4.83 3 6 143.73 101.58 11
6 C27H33BrN4O4 69 557.49 5.00 3 6 146.54 101.58 11
7 C27H24N4O 56 420.52 4.73 3 3 128.78 69.81 6
8 C25H25ClN4O3 58 464.95 4.40 3 4 129.07 96.11 6
9 C25H25BrN4O3 58 509.40 4.57 3 4 131.89 96.11 6
10 C27H28N4O 60 424.55 4.90 3 4 132.55 66.05 10
11 C20H22N4O 47 334.423 2.88 3 4 102.45 80.04 7
12 C20H20Cl2N4O 47 403.310 4.09 3 4 112.06 80.04 7
13 C20H20BrClN4O 47 447.760 4.25 3 4 114.88 80.04 7
14 C22H26N4O2 54 378.476 3.14 3 5 113.33 89.27 8
15 C22H25ClN4O2 54 412.920 3.74 3 5 118.13 89.27 8
16 C22H25BrN4O2 54 457.372 3.91 3 5 120.95 89.27 8
17 C20H18N4O 43 330.391 2.71 3 3 98.67 83.80 3
18 C20H17ClN4O 43 364.830 3.31 3 3 103.48 83.80 3
19 C20H17BrN4 43 409.287 3.48 3 3 106.30 83.80 3

MW, molecular weight; log P, partition coefficient; HBD, H-bond donor; HBA, H-bond acceptor; MR, molecular refractivity; TPSA, topological polar surface area; RBC, rotatable bond counts