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ChemicalData_Rnotebook.txt
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Substance Name CASRN DTXSID Chemical Parameters fu fu Source Chemical Parameters Clint ul/min/10^6 cells Clint Source "Chemical Parameters pKa, Acidic " Chemical Parameters LogP log10 Chemical Parameters MW g/mol "Chemical Parameters HL log10, atm-m3/mole " "Chemical Parameters pKa, Basic "
Beclomethasone 4419-39-0 DTXSID5040750 0.13 OPERA 34.43499308 OPERA 8.689 1.98 408.916 -10.13 6.546
Ketanserin 74050-98-9 DTXSID3023188 0.052 OPERA 46.88133821 OPERA 8.597 3.282 395.427 -7.616 5.826
MK-571 sodium 115103-85-0 DTXSID5046358 0.014 in vitro 0.641209577 in vitro 3.763 4.992 537.069 -8.265
N-Benzyladenine 1214-39-7 DTXSID7032630 0.439 in vitro 2.488857318 in vitro 1.567 225.249 -9.227 8.165
Trelanserin 189003-92-7 DTXSID2047355 0.044 in vitro 0.100693167 in vitro 4.461 2.729 465.543 -7.918
Cariporide mesylate 159138-81-5 DTXSID3047344 0.62 in vitro 6.180164001 in vitro 6.564 0.573 379.452 -10.108 4.687
Cupferron 135-20-6 DTXSID1020352 0.353 OPERA 3.88E-06 OPERA 4.854 0.983 155.155 -7.245
Febuxostat 144060-53-7 DTXSID8048650 0.22 OPERA 0.001479108 OPERA 3.442 2.821 316.375 -9.263
Tebuconazole 107534-96-3 DTXSID9032113 0.066 OPERA 5.272298614 OPERA 11.538 3.7 307.818 -6.509 4.886
Tolterodine 124937-51-5 DTXSID3023687 0.042 in vitro 0.78704579 in vitro 12.155 5.915 325.488 -9.016 8.809
Eticlopride hydrochloride 97612-24-3 DTXSID4045769 0.194 in vitro 5.345643594 in vitro 6.906 0.621 377.306 -9.634 9.67
Celecoxib 169590-42-5 DTXSID0022777 0.03 in vitro 0.015739829 in vitro 12.968 3.566 381.372 -8.288 0.867
Trifluoperazine dihydrochloride 440-17-5 DTXSID1045085 0.00759 OPERA 17.49846689 OPERA 1.103 480.417 -8.039 4.656
Benomyl 17804-35-2 DTXSID5023900 0.00348 in vitro 55.97576015 in vitro 6.818 2.119 290.318 -11.307 6.152
N-Dodecanoyl-N-methylglycine 97-78-9 DTXSID7042011 0.164 in vitro 2.60E-05 in vitro 5.218 3.792 271.396 -8.242
Posaconazole 171228-49-2 DTXSID6049066 0.02 in vitro 14.85935642 in vitro 5.358 700.777 -7.877 5.959
Tazobactam sodium 89785-84-2 DTXSID8046030 0.77 in vitro 0.002930893 in vitro 3.466 0.08 322.273 -9.753 4.714
"1,3-Propanediol, bis(4-aminobenzoate)" 57609-64-0 DTXSID3044960 0.286 OPERA 26.85344446 OPERA 3.101 314.336 -10.924 2.938
6-Propyl-2-thiouracil 51-52-5 DTXSID5021209 0.334 OPERA 1.315224832 OPERA -0.386 170.232 -7.572 -0.259
Flecainide 54143-55-4 DTXSID8023054 0.5 OPERA 0.003380648 OPERA 7.872 3.781 414.343 -8.065 8.517
Lauryl gallate 1166-52-5 DTXSID0048189 0.218 in vitro 0.20558906 in vitro 6.838 4.638 338.439 -10.038 4.23
8-Hydroxyquinoline 148-24-3 DTXSID5020730 0.119 in vitro 69.3425806 in vitro 9.323 2.019 145.158 -6.843 4.879
Albendazole 54965-21-8 DTXSID0022563 0.3 in vitro 4.008667176 in vitro 10.581 3.068 265.331 -8.143
Spiperone 749-02-0 DTXSID5045205 0.052 OPERA 10.11579454 OPERA 7.382 3.033 395.47 -8.199 5.613
5-Aminosalicylic acid 89-57-6 DTXSID5024506 0.47 in vitro 0.111943788 in vitro 3.82 0.81 153.135 -8.399
Romazarit 109543-76-2 DTXSID6046216 0.019 in vitro 0.000235505 in vitro 5.353 3.015 309.745 -8.291 4.437
Quinocide 525-61-1 DTXSID5045706 0.363 in vitro 11.0153931 in vitro 13.567 3.232 259.347 -8.528 9.613
SSR161421 NOCAS_47374 DTXSID5047374 0.014 in vitro 5.701642723 in vitro 10.909 4.023 408.452 -10.009 4.113
CP-283097 171866-31-2 DTXSID8047264 0.331 in vitro 31.6227766 in vitro 10.937 1.903 359.391 -10.702 11.319
Halometasone hydrate 1310709-74-0 DTXSID2046460 0.259 in vitro 29.17427014 in vitro 7.921 1.526 462.912 -10.949 5.058
UK-343664 215297-27-1 DTXSID1047289 0.102 OPERA 5.445026528 OPERA 3.142 565.687 -10.936 9.288
Paclobutrazol 76738-62-0 DTXSID2024242 0.152 OPERA 7.112135137 OPERA 10.17 3.202 293.792 -6.721 3.476
Pyricarbate 1882-26-4 DTXSID5045708 0.743 OPERA 0.114551294 OPERA 5.905 0.241 253.255 -9.194 5.786
Mepanipyrim 110235-47-7 DTXSID4042121 0.034 OPERA 12.33104833 OPERA 12.353 3.279 223.273 -6.853 4.242
Fluvastatin sodium 93957-55-2 DTXSID3044758 0.00899 OPERA 8.165823714 OPERA 7.515 2.949 433.448 -10.761
Canertinib 267243-28-7 DTXSID8048943 0.054 in vitro 1.091440336 in vitro 9.239 3.533 485.938 -9.81
AMI-193 510-74-7 DTXSID6042579 0.104 in vitro 1.091440336 in vitro 6.476 3.675 383.459 -8.128 6.792
Propamidine 104-32-5 DTXSID6048674 0.33 in vitro 3.749730022 in vitro 7.942 2.29 312.366 -11.181 11.099
Pazopanib 444731-52-6 DTXSID8048733 0.015 OPERA 0.005767665 OPERA 2.647 437.518 -7.849 6.693
PharmaGSID_48511 1062243-51-9 DTXSID4048511 0.145 in vitro 6.486344335 in vitro 2.742 543.609 -10.96 7.447
Efaroxan 89197-32-0 DTXSID8045149 0.814 OPERA 43.45102242 OPERA 8.688 2.226 216.279 -8.76 11.018
(Z)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide 58493-49-5 DTXSID1045669 0.3 OPERA 7.709034691 OPERA 9.903 7.011 417.625 -9.989 6.85
Ambenonium chloride 115-79-7 DTXSID3022582 0.136 OPERA 4.055085354 OPERA 6.626 2.015 608.471 -7.542 6.945
Finasteride 98319-26-7 DTXSID3020625 0.088 in vitro 0.371535229 in vitro 7.983 3.03 372.544 -8.655
Broquinaldol 15599-52-7 DTXSID9046235 0.155 in vitro 0.498884487 in vitro 7.881 2.852 316.977 -7.176 3.436
Salmeterol 89365-50-4 DTXSID6023571 0.04 OPERA 31.04559588 OPERA 9.676 3.489 415.566 -11.168 9.022
"(+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester" 17692-51-2 DTXSID5042584 0.104 OPERA 9.705099672 OPERA 8.318 2.755 403.517 -7.428 8.136
SSR146977 264618-44-2 DTXSID8047341 0.017 OPERA 1.039920166 OPERA 7.786 5.914 621.64 -7.407 5.984
Trifluperidol hydrochloride 2062-77-3 DTXSID2045810 0.229 in vitro 6.011737375 in vitro 1.042 445.878 -10.797
Epirizole 18694-40-1 DTXSID4045422 0.452 in vitro 11.61448614 in vitro 7.226 1.262 234.254 -6.597 4.835
Clioquinol 130-26-7 DTXSID7022837 0.33 in vitro 0.028707806 in vitro 9.215 2.343 305.5 -5.215 4.915
2-Methyl-4-amino-6-methoxy-s-triazine 1668-54-8 DTXSID4041230 0.859 OPERA 4.55E-07 OPERA 8.142 0.02 140.143 -6.788 3.073
Pranazepide 150408-73-4 DTXSID8048785 0.00501 in vitro 3.221068791 in vitro 3.145 438.453 -10.892 3.044
Tosufloxacin toluenesulfonic acid 115964-29-9 DTXSID8047842 0.28 in vitro 0.153108746 in vitro 3.372 0.816 576.544 -10.502 6.623
Terguride 37686-84-3 DTXSID3045809 0.328 in vitro 0.601173737 in vitro 10.406 2.41 340.463 -9.69
Piromidic acid 19562-30-2 DTXSID4045424 0.598 OPERA 0.027861212 OPERA 0.043 288.302 -8.764 6.426
Oxatomide 60607-34-3 DTXSID4045181 0.09 in vitro 29.78516429 in vitro 7.879 4.403 426.553 -8.862 4.404
Famotidine 76824-35-6 DTXSID5023039 0.837 in vitro 3.62E-07 in vitro -0.639 337.445 -9.979 5.712
Zaldaride 109826-26-8 DTXSID7046091 0.027 OPERA 15.6675107 OPERA 9.767 3.399 428.526 -9.963 4.414
p-Synephrine 94-07-5 DTXSID0030588 0.613 OPERA 0.924485279 OPERA 9.786 -0.442 167.205 -9.176 9.584
Selumetinib 606143-52-6 DTXSID3048944 0.258 OPERA 0.045708819 OPERA 2.051 457.681 -10.293 2.475
Chloroxine 773-76-2 DTXSID5022801 0.147 in vitro 0.000126765 in vitro 7.41 2.5 214.048 -7.234 2.99
UK-337312 203942-49-8 DTXSID6047288 0.111 in vitro 0.070469307 in vitro 0.734 759.67 -7.22 6.486
Diazolidinyl urea 78491-02-8 DTXSID0029559 0.969 in vitro 2.83E-06 in vitro 4.028 -1.81 278.219 -10.861
Pifexole 27199-40-2 DTXSID6045117 0.349 in vitro 1.383566379 in vitro 6.166 3.426 257.675 -6.23 3.113
"(-)-(5S,8R)-Lisuride" 159701-44-7 DTXSID3046320 0.3 in vitro 5.023425895 in vitro 8.343 0.863 338.447 -9.138
Omacetaxine mepesuccinate 26833-87-4 DTXSID0045678 0.376 OPERA 0.1840772 OPERA 6.956 1.848 545.621 -10.96
Fluvastatin 93957-54-1 DTXSID2020636 0.00899 OPERA 8.165823714 OPERA 7.515 3.517 411.466 -10.761
Devazepide 103420-77-5 DTXSID2046092 0.00957 in vitro 0.295801247 in vitro 7.648 2.864 408.452 -10.304 2.443
SAR102608 1068967-96-3 DTXSID8047391 0.11 in vitro 0.086297855 in vitro 6.211 1.993 361.372 -9.928 4.929
Sertindole 106516-24-9 DTXSID6048967 0.00756 in vitro 1.044720219 in vitro 8.631 4.551 440.941 -8.155 4.58
Isoniazid 54-85-3 DTXSID8020755 0.94 in vitro 1.099005839 in vitro 11.194 -0.698 137.139 -8.32 5.673
PD-0333941 501027-49-2 DTXSID2047307 0.029 in vitro 6.053408748 in vitro 7.922 5.023 390.432 -7.093 4.815
"1,1-Diethyl-2-hydroxy-2-nitrosohydrazine diethylamine" 372965-00-9 DTXSID2048741 0.913 in vitro 17.74189481 in vitro 5.562 0.919 206.286 -6.709
Nicotinic acid hydrazide 553-53-7 DTXSID6020933 0.94 in vitro 0.009682779 in vitro 11.6 -0.369 137.139 -8.319 3.37
SAR377142 NOCAS_47385 DTXSID4047385 0.089 in vitro 3.715352291 in vitro 0.947 589.083 -11.067 6.499
L-Histidine hydrochloride 645-35-2 DTXSID3020700 0.958 OPERA 0.004954502 OPERA 1.934 -1.3 191.615 -8.402 9.105
"5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin" 63612-50-0 DTXSID3034165 0.076 OPERA 7.413102413 OPERA 3.037 3.114 317.221 -7.602
Iprodione 36734-19-7 DTXSID3024154 0.00256 OPERA 11.69499391 OPERA 5.879 2.998 330.167 -8.506 1.95
Sodium 2-mercaptobenzothiolate 2492-26-4 DTXSID1026035 0.016 in vitro 18.19700859 in vitro 6.232 1.009 189.233 -5.061 3.739
Cloxyquin 130-16-5 DTXSID4045973 0.317 in vitro 18.87991349 in vitro 2.873 179.603 -6.995 3.764
Polyoxyethylene (9) lauryl ether 3055-99-0 DTXSID5039721 0.073 in vitro 69.9841996 in vitro 8.345 2.564 582.807 -7.895
Broxyquinoline 521-74-4 DTXSID9045849 0.201 OPERA 0.000109144 OPERA 7.4 2.438 302.95 -7.176 2.7
Bortezomib 179324-69-7 DTXSID3040980 0.17 OPERA 4.68E-06 OPERA 1.929 384.237 -10.942 5.849
Dutasteride 164656-23-9 DTXSID8046452 0.01 OPERA 0.783429643 OPERA 5.832 5.494 528.53 -7.244
Carbonyl cyanide chlorophenylhydrazone 555-60-2 DTXSID7040990 0.1 in vitro 11.50800389 in vitro 5.872 3.379 204.616 -6.248 -0.755
Astromicin 55779-06-1 DTXSID2022624 0.706 in vitro 3.51E-06 in vitro -1.143 405.49 -10.652 8.957
Formetanate hydrochloride 23422-53-9 DTXSID4032405 0.887 in vitro 13.70881766 in vitro 8.306 -0.463 257.717 -8.517 9.888
Oxibendazole 20559-55-1 DTXSID5045625 0.29 OPERA 11.96740531 OPERA 10.585 1.982 249.266 -8.135 5.437
Carbendazim 10605-21-7 DTXSID4024729 0.439 OPERA 23.87811283 OPERA 9.943 1.519 191.187 -8.853 1.257
2-Mercaptobenzothiazole 149-30-4 DTXSID1020807 0.016 OPERA 18.19700859 OPERA 6.232 2.418 167.251 -5.061 3.739
CI-1044 NOCAS_47291 DTXSID5047291 0.034 OPERA 8.24138115 OPERA 8.6 2.299 397.429 -9.888 2.522
Parinol 17781-31-6 DTXSID4042256 0.025 OPERA 12.70574105 OPERA 11.223 3.79 330.208 -8.862 5.079
Limoni 1180-71-8 DTXSID8045985 0.394 OPERA 10.02305238 OPERA 1.055 470.512 -8.467 0.274
"Hydrazinecarboxylic acid, phenylmethyl ester" 5331-43-1 DTXSID1047447 0.534 in vitro 6.338697113 in vitro 8.713 0.42 166.177 -7.923
"5,7-Dichloro-8-hydroxy-2-methylquinoline" 72-80-0 DTXSID3048998 0.182 in vitro 15.10080154 in vitro 2.955 228.075 -7.218 4.492
Mosapramine 89419-40-9 DTXSID0048846 0.148 in vitro 12.8528666 in vitro 5.756 4.605 479.057 -7.601
Amsacrine hydrochloride 54301-15-4 DTXSID2037186 0.028 in vitro 13.77209469 in vitro 7.071 0.963 429.92 -9.588 4.792
Itraconazole 84625-61-6 DTXSID3023180 0.00237 in vitro 25.46830253 in vitro 5.66 705.633 -7.286 7.399
"2,4-Diaminophenol dihydrochloride" 137-09-7 DTXSID9020401 0.508 in vitro 0.000117761 in vitro 10.3 -1.438 197.062 -7.926 5.8
Pirinixic acid 50892-23-4 DTXSID4020290 0.0055 in vitro 7.464487584 in vitro 2.813 2.067 323.798 -9.849 3.199
Sematilide monohydrochloride 101526-62-9 DTXSID6049016 0.96 in vitro 1.909853259 in vitro 0.359 349.877 -10.714 7.24