Molecule
log
pIGC50
Cal.(
,
) Cal.(
,
) Diols 1,2-butanediol 0.4500 0.1504 −0.53 −2.048 −1.954 −1.892 1,3-butanediol 0.4643 0.1491 −1.38 −2.301 −2.483 −2.574 1,4-butanediol 0.4458 0.1573 −0.83 −2.236 −2.328 −2.154 1,2-pentanediol 0.4453 0.1506 0.00 −1.627 −1.537 −1.464 1,5-pentanediol 0.4566 0.1548 −0.64 −1.934 −1.926 −1.994 2-methyl-2,4-pentanediol 0.4600 0.1448 −0.68 −1.953 −1.896 −1.996 1,2-hexanediol 0.4443 0.1505 0.53 −1.267 −1.047 −1.036 1,6-hexanediol 0.4514 0.1564 −0.11 −1.495 −1.522 −1.570 1,2-decanediol 0.4320 0.1507 2.64 0.764 0.735 0.667 1,10-decanediol 0.4298 0.1562 2.01 0.224 0.085 0.141 Halogenated alcohol 2-bromoethanol 0.4711 0.1301 0.18 −0.846 −0.990 −1.071 2-chloroethanol 0.5211 0.1398 −0.06 −1.417 −1.536 −1.541 1-chloro-2-propanol 0.5087 0.1364 0.14 −1.492 −1.320 −1.282 3-chloro-1-propanol 0.5053 0.1403 0.50 −1.399 −1.084 −1.091 4-chloro-1-butanol 0.4787 0.1453 0.85 −0.759 −0.665 −0.939 3-chloro-2,2-dimethyl-1-propanol 0.4923 0.1406 0.81 −0.782 −0.800 −0.843 6-chloro-1-hexanol 0.4711 0.1447 1.59 −0.272 −0.176 −0.309 8-chloro-1-octanol 0.4641 0.1448 2.65 0.488 0.492 0.566 6-bromo-1-hexanol 0.4320 0.1348 1.73 0.007 0.223 0.083 8-bromo-1-octanol 0.4281 0.1353 2.79 1.042 0.867 0.950 2,3-dibromopropanol 0.4953 0.1209 0.63 −0.486 −0.928 −0.440 Saturated alcohol methyl alcohol 0.4744 0.1555 −0.77 −2.665 −2.609 −2.497 ethyl alcohol 0.4595 0.1547 −0.31 −1.991 −2.285 −2.164 1-propanol 0.4491 0.1570 0.25 −1.746 −1.864 −1.690 2-propanol 0.4752 0.1468 0.05 −1.882 −1.939 −2.051 1-butanol 0.4482 0.1571 0.88 −1.431 −1.355 −1.209 2-butanol 0.4615 0.1503 0.61 −1.542 −1.530 −1.554 2-methyl-1-propanol 0.4535 0.1550 0.76 −1.372 −1.435 −1.344 2-pentanol 0.4524 0.1510 1.19 −1.159 −1.088 −1.099 3-pentanol 0.4474 0.1476 1.21 −1.244 −1.089 −1.153 3-methyl-2-butanol 0.4469 0.1529 1.28 −0.996 −1.034 −0.991 tert-amyl alcohol 0.4679 0.1453 0.89 −1.173 −1.281 −1.444 2-methyl-1-butanol 0.4519 0.1550 1.22 −0.953 −1.066 −0.993 3-methyl-1-butanol 0.4611 0.1526 1.16 −1.036 −1.084 −1.087 2,2-dimethyl-1-propanol 0.4710 0.1497 1.31 −0.870 −0.928 −1.035 2-methyl-2-propanol 0.4782 0.1442 0.35 −1.791 −1.685 −1.876 1-hexanol 0.4479 0.1569 2.03 −0.379 −0.420 −0.338 3,3-dimethyl-1-butanol 0.4681 0.1511 1.62 −0.737 −0.686 −0.770 4-methyl-1-pentanol 0.4679 0.1519 1.75 −0.637 −0.581 −0.653 1-heptanol 0.4481 0.1568 2.72 0.105 0.142 0.184 2,4-dimethyl-3-pentanol 0.4261 0.1496 1.93 −0.705 −0.575 −0.564 1-octanol 0.4387 0.1568 3.00 0.583 0.338 0.397 2-octanol 0.4391 0.1511 2.90 0.001 0.258 0.203 3-octanol 0.4282 0.1503 2.72 0.031 0.075 0.050 1-nonanol 0.4282 0.1568 3.77 0.855 0.930 0.982 2-nonanol 0.4331 0.1511 3.25 0.618 0.523 0.470 3-ethyl-2,2-dimethyl-3-pentanol 0.4112 0.1458 2.86 −0.169 0.132 0.065 1-decanol 0.4195 0.1568 4.57 1.335 1.551 1.591 4-decanol 0.4093 0.1528 3.78 0.850 0.874 0.909 3,7-dimethyl-3-octanol 0.4331 0.1440 3.52 0.340 0.743 0.530 1-undecanol 0.4126 0.1568 4.53 1.955 1.495 1.560 1-dodecanol 0.4068 0.1568 5.13 2.161 1.964 2.017 1-tridecanol 0.4019 0.1568 5.58 2.450 2.314 2.359 Carboxylic acid Propanoic acid 0.4952 0.1524 0.33 −0.512 −0.593 −0.607 Butyric acid 0.5028 0.1500 0.79 −0.572 −0.474 −0.476 Valeric acid 0.4922 0.1517 1.39 −0.267 −0.303 −0.304 Hexanoic acid 0.4868 0.1519 1.92 −0.208 −0.155 −0.153 Heptanoic acid 0.4793 0.1522 2.41 −0.113 −0.016 −0.013 Octanoic acid 0.4700 0.1522 3.05 0.081 0.165 0.170 Nonanoic acid 0.4594 0.1522 3.47 0.351 0.287 0.290 Decanoic acid 0.4495 0.1523 4.09 0.506 0.464 0.468 Undecanoic acid 0.4408 0.1523 4.53 0.898 0.590 0.594 iso-Butyric acid 0.4814 0.1509 0.60 −0.333 −0.509 −0.530 Isovalerianic acid 0.5038 0.1441 1.16 −0.341 −0.375 −0.369 Trimethylacetic acid 0.4789 0.1482 1.47 −0.254 −0.271 −0.281 3-Methylvaleric acid 0.4831 0.1517 1.75 −0.233 −0.198 −0.201 4-Methylvaleric acid 0.4984 0.1499 1.75 −0.272 −0.210 −0.201 2-Ethylbutyric acid 0.4679 0.1478 1.68 −0.152 −0.205 −0.221 2-Propylpentanoic acid 0.4454 0.1547 2.75 0.026 0.103 0.084 2-Ethylhexanoic acid 0.4563 0.1538 2.64 0.075 0.065 0.053 Succinic acid 0.5258 0.1500 −0.59 −0.939 −0.867 −0.870 Glutaric acid 0.5380 0.1425 −0.29 −0.639 −0.795 −0.784 Adipic acid 0.5175 0.1474 0.08 −0.606 −0.679 −0.678 Pimelic acid 0.5170 0.1457 0.42 −0.584 −0.586 −0.581 3,3-Dimethylglutaric acid 0.5309 0.1375 0.16 −0.664 −0.667 −0.654 Suberic acid 0.4998 0.1484 0.95 −0.512 −0.428 −0.430 Sebacic acid 0.4802 0.1496 2.01 −0.268 −0.125 −0.127 1,10-Decanedicarboxylic acid 0.4592 0.1505 3.07 −0.086 0.179 0.176 Crotonic acid 0.5022 0.1131 0.72 −0.545 −0.493 −0.491 trans-2-Pentenoic acid 0.5129 0.1101 1.41 −0.277 −0.314 −0.293 trans-2-Hexenoic acid 0.4982 0.1124 1.94 −0.128 −0.158 −0.142 Halogenated acid 4-Bromobutyric acid 0.3372 0.1609 0.68 −0.771 −0.623 −0.524 5-Bromovaleric acid 0.3239 0.1634 1.21 −0.693 −0.560 −0.362 4-Chlorobutyric acid 0.3394 0.1844 0.54 −0.677 −0.644 −0.693 3-Chloropropionic acid 0.3668 0.1792 0.41 −0.332 −0.582 −0.709 5-Chlorovaleric acid 0.3211 0.1875 1.07 −0.286 −0.597 −0.533 2-Bromobutyric acid 0.5256 0.1205 1.42 0.122 0.128 −0.070 2-Bromoisobutyric acid 0.3590 0.1550 0.86 −0.584 −0.517 −0.434 2-Bromoisovaleric acid 0.3782 0.1515 1.48 −0.549 −0.332 −0.211 2-Bromovaleric acid 0.5213 0.1208 1.61 −0.042 0.152 −0.008 2-Bromooctanoic acid 0.5175 0.1213 3.19 0.491 0.456 0.512 2-Bromohexanoic acid 0.5193 0.1210 2.14 0.455 0.252 0.165 Monoester Ethyl acetate 0.4712 0.1543 0.73 −1.297 −1.400 −1.413 Propyl acetate 0.4783 0.1520 1.24 −1.238 −1.089 −1.104 Isopropyl acetate 0.4834 0.1502 1.02 −1.590 −1.274 −1.338 Butyl acetate 0.4734 0.1525 1.78 −0.486 −0.683 −0.675 Amyl acetate 0.4706 0.1527 2.30 0.163 −0.304 −0.271 Hexyl acetate 0.4666 0.1530 2.83 −0.009 0.090 0.143 Octyl acetate 0.4559 0.1532 3.88 1.057 0.886 0.951 Decyl acetate 0.4403 0.1533 4.94 1.879 1.721 1.762 Ethyl propionate 0.4723 0.1522 1.21 −0.945 −1.073 −1.119 Butyl propionate 0.4692 0.1518 2.30 0.170 −0.295 −0.304 Isobutyl propionate 0.4862 0.1485 2.17 −0.693 −0.491 −0.521 Propyl propionate 0.4753 0.1510 1.77 −0.815 −0.702 −0.738 tert-Butyl propionate 0.4646 0.1468 1.95 −0.409 −0.510 −0.751 Ethyl butyrate 0.4745 0.1511 1.77 −0.490 −0.697 −0.734 Ethyl isobutyrate 0.4705 0.1483 1.55 −1.271 −0.825 −0.999 Ethyl valerate 0.4675 0.1521 2.30 −0.358 −0.285 −0.294 Propyl butyrate 0.4744 0.1506 2.30 −0.414 −0.327 −0.348 Butyl butyrate 0.4689 0.1513 2.83 0.515 0.076 0.081 Propyl valerate 0.4692 0.1511 2.83 0.009 0.073 0.076 Amyl propionate 0.4661 0.1521 2.83 −0.043 0.093 0.111 Ethyl hexanoate 0.4626 0.1524 2.83 0.064 0.115 0.120 Methyl butyrate 0.4761 0.1525 1.29 −1.246 −1.041 −1.048 Methyl valerate 0.4692 0.1535 1.96 −0.845 −0.532 −0.503 Methyl hexanoate 0.4638 0.1538 2.30 −0.561 −0.261 −0.232 Methyl heptanoate 0.4581 0.1541 2.83 0.104 0.143 0.182 Methyl octanoate 0.4515 0.1541 3.36 0.536 0.552 0.585 Methyl nonanoate 0.4436 0.1541 3.88 1.042 0.963 0.983 Methyl decanoate 0.4357 0.1541 4.41 1.378 1.380 1.387 Methyl undecanoate 0.4283 0.1542 4.79 1.425 1.691 1.679 Methyl formate 0.4808 0.1638 0.03 −1.498 −1.946 −1.606 tert-Butyl formate 0.4799 0.1522 0.97 −1.372 −1.287 −1.303 Diester Diethyl malonate 0.3493 0.1881 0.96 −0.997 −0.735 −0.674 Diethyl sebacate 0.2748 0.2011 3.90 1.354 1.274 1.192 Diethyl suberate 0.2854 0.2000 2.84 0.702 0.688 0.564 Diethyl succinate 0.3383 0.1896 1.19 −0.851 −0.534 −0.522 Dimethyl malonate 0.3685 0.1856 −0.05 −1.287 −1.371 −1.291 Dibutyl adipate 0.2920 0.1988 3.90 0.792 1.129 1.163 Dimethyl succinate 0.3544 0.1872 0.35 −1.057 −1.064 −1.038 Diethyl adipate 0.2996 0.1979 1.79 −0.126 0.075 −0.071 Dimethyl brassylate 0.2682 0.1998 4.43 1.654 1.579 1.482 Dimethyl sebacate 0.2853 0.1994 2.84 1.011 0.689 0.556 Dimethyl suberate 0.2977 0.1982 1.79 0.296 0.091 −0.066 Diethyl pimelate 0.2880 0.2002 2.31 0.407 0.417 0.259 Dibutyl suberate 0.2788 0.2009 4.96 1.656 1.737 1.803 Diethyl butylmalonate 0.3399 0.1860 3.02 0.557 0.311 0.492 Diethyl ethyl malonate 0.3460 0.1850 1.96 −0.242 −0.238 −0.134 Diethyl 3-oxopimelate 0.3614 0.1624 1.49 −0.378 −0.589 −0.690 Diethyl 4-oxopimelate 0.3731 0.1614 1.54 −0.638 −0.664 −0.673 Diethyl methylmalonate 0.3504 0.1850 1.44 −0.511 −0.519 −0.435 Diethyl propylmalonate 0.3420 0.1857 2.49 0.134 0.044 0.182 Dibutyl succinate 0.3302 0.1907 3.60 0.512 0.664 0.888 Aldehyde Propionaldehyde 0.4454 0.1436 0.59 −0.485 −0.536 −0.607 Butyraldehyde 0.4363 0.1447 0.88 −0.380 −0.412 −0.492 Isobutyraldehyde 0.4649 0.1368 0.61 −0.433 −0.615 −0.499 Valeraldehyde 0.4312 0.1452 1.36 −0.022 −0.250 −0.282 2-Methyl-butyraldehyde 0.4249 0.1454 1.14 −0.311 −0.287 −0.385 Hexylaldehyde 0.4194 0.1474 1.78 −0.173 −0.077 −0.123 2-Methylvaleraldehyde 0.4179 0.1464 1.67 −0.474 −0.103 −0.158 2-Ethylbutyraldehyde 0.4216 0.1439 1.67 −0.054 −0.119 −0.122 3,3-Dimethylbutyraldehyde 0.4559 0.1371 1.63 −0.374 −0.279 −0.042 Heptaldehyde 0.4260 0.1456 2.42 −0.002 0.080 0.192 2-Ethylhexanal 0.4136 0.1455 2.73 0.161 0.224 0.334 trans-4-Decen-1-al 0.3360 0.1341 4.05 1.208 0.944 1.097 cis-7-Decen-1-al 0.2795 0.1452 3.52 0.948 1.036 0.695 Ketones Acetone 0.4356 0.1425 −0.24 −2.204 −2.250 −2.201 2-Butanone 0.4274 0.1402 0.29 −1.746 −1.828 −1.903 2-Pentanone 0.4089 0.1440 0.91 −1.222 −1.309 −1.285 3-Pentanone 0.4159 0.1430 0.85 −1.456 −1.374 −1.369 4-Methyl-2-pentanone 0.4159 0.1415 1.31 −1.208 −1.028 −1.093 2-Heptanone 0.3989 0.1453 1.98 −0.487 −0.476 −0.437 5-Methyl-2-hexanone 0.4028 0.1444 1.88 −0.646 −0.563 −0.547 4-Heptanone 0.4056 0.1438 1.91 −0.669 −0.548 −0.553 2-Octanone 0.3976 0.1453 2.37 −0.145 −0.179 −0.146 2-Nonanone 0.3965 0.1454 3.14 0.660 0.402 0.427 2-Decanone 0.3957 0.1454 3.73 0.582 0.847 0.866 3-Decanone 0.3997 0.1429 3.49 0.626 0.656 0.580 2-Undecanone 0.3952 0.1455 4.09 1.535 1.119 1.134 2-Dodecanone 0.3948 0.1455 4.55 1.670 1.466 1.476 7-Tridecanone 0.3907 0.1453 5.08 1.521 1.876 1.860