Table 1.
Drug-likeness calculations of filtered molecules by Molinspiration server.
| Compounds | CLogP | TPSA | nAtoms | MW | HBAs | HBDs | nRotb | Volume (Å3) |
|---|---|---|---|---|---|---|---|---|
| CID_78385623 | 2.18 | 90.89 | 20 | 270.24 | 5 | 3 | 1 | 224.05 |
| CID_85044918 | 2.15 | 86.99 | 21 | 284.27 | 15 | 3 | 1 | 240.85 |
| CID_76319859 | 2.41 | 131.35 | 24 | 328.28 | 7 | 5 | 2 | 267.50 |
| CID_73197708 | 1.70 | 111.12 | 21 | 286.24 | 6 | 4 | 1 | 232.07 |
| CID_73212812 | 1.63 | 113.29 | 25 | 342.30 | 7 | 3 | 3 | 285.38 |
| CID_73318750 | 1.27 | 86.99 | 20 | 272.26 | 5 | 3 | 1 | 230.29 |
| CID_101382379 | 1.02 | 107.22 | 21 | 288.25 | 6 | 4 | 1 | 238.31 |
| CID_129646445 | 1.69 | 128.19 | 23 | 314.25 | 7 | 4 | 2 | 251.05 |
| CID_5322048 | 2.18 | 90.89 | 20 | 270.24 | 5 | 3 | 1 | 224.05 |
| CID_11313032 | 2.59 | 128.19 | 23 | 314.25 | 7 | 4 | 2 | 251.05 |
| CID_16743457 | 1.27 | 86.99 | 20 | 272.26 | 5 | 3 | 1 | 230.29 |
| CID_21500651 | 2.66 | 107.97 | 20 | 272.21 | 6 | 3 | 1 | 215.62 |
| CID_22298206 | 1.73 | 96.22 | 22 | 302.28 | 6 | 3 | 2 | 255.83 |
| CID_23626869 | 2.38 | 107.22 | 23 | 314.29 | 6 | 4 | 2 | 265.70 |
| CID_89490339 | 2.40 | 111.12 | 22 | 302.28 | 6 | 4 | 3 | 259.78 |
| CID_90666180 | 1.63 | 128.19 | 23 | 314.25 | 7 | 4 | 2 | 251.05 |
| CID_91059286 | 1.89 | 107.22 | 22 | 300.27 | 6 | 4 | 1 | 248.87 |
| CID_91413267 | 2.52 | 124.29 | 21 | 290.23 | 7 | 4 | 4 | 234.47 |
| CID_101342513 | 3.93 | 120.36 | 25 | 344.32 | 7 | 4 | 3 | 290.68 |
| CID_101342516 | 3.93 | 120.36 | 25 | 344.32 | 7 | 4 | 4 | 291.56 |
| CID_101584198 | 2.57 | 131.35 | 25 | 346.33 | 7 | 5 | 3 | 295.92 |
| CID_101593135 | 1.75 | 100.13 | 22 | 300.27 | 6 | 3 | 2 | 249.59 |
| CID_101782169 | 1.78 | 100.13 | 22 | 300.27 | 6 | 3 | 2 | 249.59 |
| CID_122182396 | 2.57 | 96.22 | 23 | 314.29 | 6 | 3 | 2 | 266.40 |
| CID_102292606 | 1.49 | 137.43 | 25 | 344.27 | 8 | 4 | 3 | 276.60 |
| CID_101566521 | 1.49 | 137.43 | 25 | 344.27 | 8 | 4 | 3 | 276.60 |
| CID_76330740 | 2.67 | 111.12 | 23 | 312.28 | 6 | 4 | 2 | 259.48 |
| CID_71514077 | 1.03 | 104.06 | 21 | 286.24 | 6 | 3 | 1 | 232.44 |
| CID_71330931 | 2.46 | 111.53 | 25 | 348.31 | 8 | 2 | 7 | 295.08 |
| CID_70544322 | 1.40 | 128.19 | 24 | 328.28 | 7 | 4 | 3 | 267.88 |
| CID_313107 | 2.64 | 87.74 | 21 | 282.25 | 5 | 2 | 2 | 253.01 |
| CID_193980 | 3.02 | 100.90 | 24 | 326.30 | 6 | 2 | 7 | 281.64 |
| CID_122718 | 1.01 | 117.97 | 25 | 344.32 | 7 | 2 | 2 | 290.31 |
| CID_90443 | 2.15 | 86.99 | 20 | 272.26 | 5 | 3 | 1 | 230.26 |
| CID_73200 | 1.66 | 82.07 | 23 | 316.31 | 6 | 1 | 3 | 273.69 |
| CID_67111 | 1.76 | 90.89 | 20 | 270.24 | 5 | 3 | 1 | 224.05 |
| CID_40586 | 1.12 | 100.90 | 22 | 302.28 | 6 | 2 | 2 | 255.57 |
| CID_17366 | 2.80 | 122.53 | 24 | 334.28 | 8 | 3 | 6 | 277.55 |
| CID_12548 | 2.75 | 115.05 | 21 | 286.24 | 6 | 4 | 0 | 231.21 |
| CID_10169 | 2.13 | 132.12 | 22 | 300.22 | 7 | 4 | 1 | 233.63 |
| CID_69840182 | 2.35 | 111.12 | 22 | 300.27 | 6 | 4 | 1 | 248.63 |
| CID_69839295 | 2.41 | 90.89 | 21 | 284.27 | 5 | 3 | 1 | 240.61 |
| CID_69838991 | 1.91 | 111.12 | 21 | 286.24 | 6 | 4 | 1 | 232.07 |
| CID_69838075 | 1.95 | 111.12 | 22 | 300.27 | 6 | 4 | 1 | 248.63 |
| CID_67182664 | 2.15 | 96.22 | 22 | 302.28 | 6 | 3 | 2 | 255.81 |
| CID_56975176 | 2.52 | 124.29 | 21 | 290.23 | 7 | 4 | 4 | 234.47 |
| CID_9879020 | 1.41 | 93.07 | 21 | 288.25 | 6 | 2 | 1 | 238.79 |
| CID_5281295 | 1.76 | 90.89 | 20 | 270.24 | 5 | 3 | 1 | 224.05 |
| CID_24885046 | 1.03 | 104.06 | 21 | 286.24 | 6 | 3 | 1 | 232.44 |
| CID_24885048 | 1.05 | 104.06 | 21 | 286.24 | 6 | 3 | 1 | 232.44 |
| CID_42636438 | 1.58 | 120.36 | 21 | 290.23 | 7 | 4 | 1 | 230.19 |
| CID_44187799 | 1.02 | 107.22 | 21 | 288.25 | 6 | 4 | 1 | 238.31 |
| CID_44355975 | 2.02 | 100.13 | 22 | 300.27 | 6 | 3 | 2 | 249.59 |
| CID_45257240 | 2.70 | 111.12 | 23 | 312.28 | 6 | 4 | 2 | 259.48 |
| CID_46881083 | 2.15 | 96.22 | 22 | 302.28 | 6 | 3 | 2 | 255.81 |
CLogP, Calculated LogP; TPSA, topological polar surface area; nAtoms, number of atoms; MW, molecular weight; HBAs, number of hydrogen bond donors; HBDs, number of hydrogen bond acceptors; nRotb, number of rotatable bonds.