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. 2021 Feb 12;14(2):147. doi: 10.3390/ph14020147

Table 5.

Calculated descriptors for compounds 1 to 63.

PSA HD HA log D N+O MW ET Eb Ee DM EHOMO ELUMO Sa(a) Sa(g) VM Eh log P R α
1 Diazepam 32.7 0 3 2.96 3 284.7 −69,868 −3697 −488,334 3.32 −9.20 −0.76 279.6 283.8 250.5 −2.75 0.94 87.8 31.0
2 Temazepam 52.9 1 4 2.20 4 300.7 −76,642 −3799 −541,464 3.98 −9.27 −0.87 289.2 291.9 257.1 −7.84 1.08 89.0 31.6
3 Alprazolam 38.1 0 4 2.50 4 308.8 −73,284 −3950 −550,378 6.48 −9.65 −1.23 293.7 299.4 269.4 −9.24 2.13 95.4 33.8
4 Medazepam 15.6 0 2 4.43 2 270.8 −63,807 −3705 −454,146 2.35 −8.82 −0.40 277.4 284.4 250.0 −1.58 1.75 88.1 30.9
5 Bromazepam 54.4 1 4 2.06 4 316.2 −67,922 −3290 −441,623 3.46 −9.33 −0.79 255.3 270.6 236.5 −5.68 −0.42 83.4 29.1
6 Chlordiazepoxide 53.1 1 4 2.36 4 301.8 −74,644 −3933 −566,228 1.88 −8.67 −0.31 304.6 304.2 268.3 −7.93 0.39 91.5 32.9
7 Midazolam 25.3 0 3 3.93 3 325.8 −82,444 −4091 −609,612 4.38 −9.17 −0.96 300.0 309.6 277.3 −3.37 0.13 98.4 34.4
8 Oxazepam 61.7 2 4 2.31 4 286.7 −73,199 −3524 −494,470 2.74 −9.13 −0.73 266.5 274.9 240.7 −7.92 0.84 84.1 29.8
9 Lorazepam 61.7 2 4 2.47 4 321.2 −80,151 −3508 −544,373 4.02 −9.28 −0.87 283.6 291.3 254.6 −9.96 0.61 88.8 31.7
10 Lormetazepam 52.9 1 4 2.36 4 335.2 −83,588 −3778 −599,987 1.93 −9.12 −0.64 307.2 308.3 271.7 −4.85 0.86 93.7 33.5
11 Clorazepate 78.8 2 5 2.90 5 314.7 −82,710 −3797 −581,135 3.32 −9.27 −0.93 288.7 293.6 258.0 −10.98 0.68 88.9 31.7
12 Ibuprofen 37.3 1 2 3.72 2 206.3 −55,498 −3380 −344,748 1.86 −9.51 0.06 262.5 251.3 210.1 −4.81 2.75 64.1 24.0
13 Zolpidem 37.6 0 4 3.07 4 307.4 −77,368 −4724 −613,528 4.07 −8.56 −0.55 355.6 351.1 300.7 −1.03 −0.22 99.6 35.9
14 Tamoxifen 12.5 0 2 7.88 2 371.5 −91,827 −6085 −810,401 0.59 −8.88 0.09 446.1 438.0 283.3 −2.55 2.88 131.6 46.2
15 Propranolol 41.5 2 3 3.10 3 259.4 −68,465 −4113 −472,868 1.26 −8.62 −0.43 311.9 307.7 259.4 −7.41 0.68 83.4 30.3
16 Ranitidine 111.6 2 7 1.23 7 316.4 −83,560 −4192 −562,535 3.41 −7.96 −0.21 403.6 378.1 299.3 −28.08 −4.02 89.1 33.6
17 Methyldopa 103.8 5 5 0.12 5 211.2 −62,797 −2902 −363,522 2.59 −9.03 −0.01 225.9 224.7 185.0 −21.50 −1.46 57.2 21.1
18 Amizepin 46.3 2 3 2.67 3 263.3 −59,477 −3441 −409,257 3.32 −9.01 −0.59 243.5 249.9 219.2 −6.48 −0.28 80.0 27.4
19 Enalapril 95.9 2 7 2.43 7 376.5 −102,647 −5843 −879,009 2.57 −8.94 0.28 421.3 441.2 376.5 −2.24 2.57 111.0 42.3
20 Paracetamol 49.3 2 3 0.34 3 151.2 −42,346 −2132 −207,000 4.31 −8.43 0.21 174.8 172.1 139.0 −10.61 −1.32 45.6 16.2
21 Aspirin 63.6 1 4 1.19 4 180.2 −54,523 −2335 −277,770 0.49 −9.66 −0.57 192.6 187.3 152.8 −7.43 −0.26 48.0 17.4
22 Cefuroxime 199.1 4 12 0.47 12 424.4 −122,720 −4706 −1,017,047 3.74 −9.47 −1.61 222.3 377.3 328.4 −18.43 −2.18 99.7 38.1
23 Theophylline 69.3 1 6 −0.20 6 180.2 −50,484 −2233 −281,145 3.47 −9.11 −0.57 301.7 335.5 523.0 −5.34 −1.31 45.1 17.0
24 Verapamil 64.0 0 6 2.33 6 454.6 −121,717 −7044 −1,150,691 3.64 −8.78 −0.95 705.7 817.4 1453.9 −8.35 2.81 136.6 51.5
25 Clobazam 40.6 0 4 1.59 4 300.7 −76,643 −3800 −546,998 0.55 −8.68 −0.23 402.3 486.0 813.3 −3.41 −1.40 89.7 31.5
26 Mitrazapin 19.4 0 3 1.97 3 265.4 −64,413 −4174 −512,476 0.83 −8.38 0.08 352.3 476.4 798.4 −1.47 1.16 87.1 31.6
27 Promazine 31.8 0 2 2.63 2 284.4 −65,321 −4185 501,582 2.89 −7.84 −0.24 461.7 508.8 860.3 −1.65 1.37 93.7 34.2
28 Phenytoin 58.2 2 4 2.48 4 252.3 −66,250 −3542 −454,910 2.86 −9.90 −0.39 333.5 435.7 716.5 −7.67 2.26 70.0 27.7
29 Hydroxyzine 35.9 1 4 2.00 4 374.9 −95,297 −5407 805,537 1.70 −9.13 −0.11 563.4 637.5 1092.8 −8.90 3.49 107.1 41.7
30 Mianserin 6.5 0 2 2.76 2 264.4 −63,761 −4290 −510,168 0.77 −8.46 0.20 365.6 479.6 808.8 −0.80 0.94 91.2 32.3
31 Valproic acid 37.3 1 2 0.16 2 144.2 −41,139 −2450 −216,934 4.47 −11.03 1.11 372.6 356.7 539.8 −4.39 2.61 40.3 16.2
32 Zopiclone 91.8 0 9 0.65 8 388.8 −102,536 −4710 −838,854 4.51 −9.36 −1.28 489.2 598.1 1025.2 −5.05 −1.83 101.9 37.9
33 Haloperidol 40.5 1 3 2.11 3 375.9 −100,303 −5164 −774,341 1.14 −9.12 −0.70 526.5 605.2 1035.8 −4.30 3.38 102.6 39.8
34 Risperidone 61.9 0 6 2.27 6 410.5 −111,074 −5964 −985,849 5.49 −8.87 −0.88 489.7 640.6 1127.2 −4.39 0.63 118.5 43.5
35 Loperamide 43.8 1 4 3.53 4 477.0 −119,284 −7065 −1,205,052 3.73 −8.93 −0.09 588.1 713.8 1308.0 −5.22 5.01 139.4 54.5
36 Phenylbutazone 40.6 0 4 0.10 4 308.4 −80,026 −4646 −632,151 0.90 −9.32 −0.26 473.7 543.9 920.5 −3.25 1.84 98.4 35.0
37 Clonidine 35.4 2 3 0.65 3 230.1 −53,612 −2372 −304,330 1.17 −8.96 −0.19 321.3 401.1 624.9 −5.73 0.28 62.2 22.7
38 PABA 63.3 3 3 −1.61 3 137.1 −38,905 −1859 −176,902 4.29 −8.50 −0.21 247.8 298.6 442.5 −11.00 0.96 37.5 14.3
39 Propylparaben 46.5 1 3 2.87 3 180.2 −51,913 −2627 −272,388 1.43 −9.52 −0.40 378.1 386.8 599.2 −7.99 2.30 48.6 19.1
40 Methylparaben 46.5 1 3 1.81 3 152.2 −45,017 −2067 −210,788 1.54 −9.53 −0.42 308.2 325.8 488.0 −9.09 1.49 39.3 15.5
41 Quetiapine 73.6 1 5 1.55 5 383.5 −95,297 −5413 −823,576 2.20 −8.64 −0.70 535.3 637.5 1098.9 −11.29 2.84 111.6 43.0
42 Chlorprotixen 28.5 0 1 4.40 1 315.9 −70,896 −4164 −520,729 1.94 −8.35 −0.56 510.5 545.8 912.1 −1.47 4.33 95.5 36.4
43 Perazine 35.0 0 3 3.13 3 339.5 −79,041 −5068 −693,691 2.18 −7.81 −0.17 453.1 550.9 986.5 −1.37 −0.76 114.4 40.3
44 Trifluoperazine 35.0 0 3 4.21 3 407.5 −111,907 −5402 −911,148 3.51 −8.19 −0.79 534.0 599.0 1067.0 −0.91 −0.19 119.7 41.8
45 Thioridazine 57.1 0 2 3.94 2 370.6 −82,689 −5253 −744,945 0.86 −7.78 −0.41 484.9 581.1 1039.3 −1.39 −0.42 123.0 43.8
46 Fluconazole 71.8 1 7 0.50 7 306.3 −89,231 −3607 −625,777 0.86 −10.43 −1.03 345.7 469.7 783.0 −10.28 −1.41 79.5 28.6
47 Tolperisone 20.3 0 2 2.27 2 245.4 −62,429 −4147 −464,977 2.97 −9.05 −0.15 436.5 486.1 815.0 1.41 3.01 79.6 29.5
48 Fenspiride 45.1 1 4 0.04 4 260.3 −69,140 −4020 −499,628 5.09 −9.28 0.16 401.1 475.0 791.6 −4.01 1.40 73.7 28.8
49 Pizotifen 31.5 0 1 4.49 1 295.4 −67,399 −4466 −549,282 1.15 −8.89 −0.32 379.1 505.1 869.1 −0.98 1.58 95.7 35.7
50 Cyproheptadine 3.2 0 1 4.86 1 287.4 −68,558 −4726 −566,080 1.04 −8.73 −0.36 378.9 516.5 887.5 −1.13 1.77 102.8 36.0
51 Closapine 30.9 1 4 0.76 4 326.8 −78,188 −4481 −629,966 3.11 −8.45 −0.61 433.0 545.3 926.1 −2.78 −0.73 103.5 36.5
52 Tiapride 84.1 1 6 −1.48 6 328.4 −88,376 −4474 −658,862 5.32 −9.27 −0.73 605.9 582.1 979.5 −5.66 −1.56 91.2 31.4
53 Olanzapine 59.1 1 4 2.68 4 312.4 −72,794 −4389 −594,188 3.31 −8.21 −0.72 437.2 534.2 901.5 −4.10 1.66 95.3 35.9
54 Betahistine 24.9 1 2 −2.18 2 136.2 −33,605 −2197 −176,624 2.59 −9.19 −0.05 328.2 351.2 521.3 −4.27 −0.52 46.0 16.6
55 Dexketoprofen 54.4 1 3 −0.25 3 254.3 −69,002 −3723 −449,051 1.60 −9.97 −0.57 402.6 470.1 768.0 −6.46 2.56 79.9 28.2
56 Caffeine 53.5 0 6 −0.13 6 194.2 −53,927 −2508 −319,054 3.78 −8.90 −0.49 341.4 365.3 572.9 −2.21 −1.06 50.0 18.9
57 Hymecromone 46.5 1 3 2.36 4 176.2 −50,477 −2397 −262,408 5.98 −9.21 −0.91 289.5 341.9 520.9 −9.80 −0.56 51.5 18.2
58 Ketotifen 48.6 0 2 3.28 2 309.4 −73,450 −4448 −586,056 4.06 −9.09 −0.97 389.1 508.1 876.7 −2.17 0.26 99.6 35.8
59 Clemastine 12.5 0 2 3.04 2 343.9 −84,433 −5152 −711,749 1.96 −8.95 −0.15 501.2 584.3 1012.5 −0.80 4.66 101.4 39.6
60 Salicylic acid 57.5 2 3 −1.06 3 138.1 −41,583 −1801 −184,688 0.99 −9.45 −0.60 236.5 284.1 420.5 −11.88 −0.04 38.6 13.7
61 Indomethacin 69.6 1 5 −0.16 5 357.8 −95,725 −4971 −704,963 2.36 −8.56 −0.61 509.6 562.9 961.3 −9.47 −1.43 103.3 36.7
62 Piroxicam 108.0 2 7 1.71 7 331.3 −88,167 −3947 −657,874 5.06 −8.99 −1.21 320.8 308.3 268.4 −11.67 −2.25 91.6 30.3
63 Naproxen 46.5 1 3 0.47 3 230.3 −63,546 −3396 −390,177 2.42 −8.67 −0.53 395.2 445.4 703.3 −9.53 0.56 70.6 25.3