Caffeine reversal / Illustrative model
See capture requirements
Caffeine capture needs capacity as well as binding
Chosen buffer concentrations are not human exposures or doses. Paraxanthine capture, oral delivery, brain exchange and sleep recovery are unresolved.
ka_case caffeine_ka_per_molar caffeine_total_uM competition capture_fraction host_free_uM host_total_uM host_total_to_caffeine_ratio occupied_sites_uM reported_minus 22700.0 1.0 none 0.5 44.05286343612335 44.55286343612335 44.55286343612335 0.5 reported_minus 22700.0 1.0 none 0.9 396.4757709251102 397.37577092511026 397.37577092511026 0.8999999999999999 reported_minus 22700.0 1.0 none 0.99 4361.233480176208 4362.223480176208 4362.223480176208 0.9900000000000001 reported_minus 22700.0 1.0 theophylline_equal_total 0.5 44.05286343612335 44.84348843612335 44.84348843612335 0.7906249999999999 reported_minus 22700.0 1.0 theophylline_equal_total 0.9 396.4757709251102 398.1624250604486 398.1624250604486 1.686654135338346 reported_minus 22700.0 1.0 theophylline_equal_total 0.99 4361.233480176208 4363.199418272456 4363.199418272456 1.965938096247615 reported_minus 22700.0 1.0 theobromine_equal_total 0.5 44.05286343612335 44.83992373763089 44.83992373763089 0.7870603015075376 reported_minus 22700.0 1.0 theobromine_equal_total 0.9 396.4757709251102 398.1594980592566 398.1594980592566 1.6837271341463416 reported_minus 22700.0 1.0 theobromine_equal_total 0.99 4361.233480176208 4363.1990073658235 4363.1990073658235 1.9655271896157662 reported_minus 22700.0 1.0 fictional_background 0.5 44.05286343612335 350.3632609896402 350.3632609896402 306.3103975535168 reported_minus 22700.0 1.0 fictional_background 0.9 396.4757709251102 1195.956072611002 1195.956072611002 799.4803016858916 reported_minus 22700.0 1.0 fictional_background 0.99 4361.233480176208 5339.808154808379 5339.808154808379 978.5746746321714 reported_minus 22700.0 10.0 none 0.5 44.05286343612335 49.05286343612335 4.905286343612335 5.0 reported_minus 22700.0 10.0 none 0.9 396.4757709251102 405.4757709251102 40.54757709251103 9.0 reported_minus 22700.0 10.0 none 0.99 4361.233480176208 4371.133480176208 437.1133480176208 9.899999999999999 reported_minus 22700.0 10.0 theophylline_equal_total 0.5 44.05286343612335 51.95911343612335 5.195911343612336 7.906249999999999 reported_minus 22700.0 10.0 theophylline_equal_total 0.9 396.4757709251102 413.3423122784937 41.33423122784937 16.866541353383457 reported_minus 22700.0 10.0 theophylline_equal_total 0.99 4361.233480176208 4380.892861138684 438.0892861138684 19.659380962476146 reported_minus 22700.0 10.0 theobromine_equal_total 0.5 44.05286343612335 51.92346645119873 5.192346645119874 7.870603015075376 reported_minus 22700.0 10.0 theobromine_equal_total 0.9 396.4757709251102 413.31304226657363 41.331304226657366 16.837271341463417 reported_minus 22700.0 10.0 theobromine_equal_total 0.99 4361.233480176208 4380.888752072366 438.0888752072366 19.655271896157657 reported_minus 22700.0 10.0 fictional_background 0.5 44.05286343612335 354.8632609896402 35.48632609896402 310.8103975535168 reported_minus 22700.0 10.0 fictional_background 0.9 396.4757709251102 1204.0560726110018 120.4056072611002 807.5803016858916 reported_minus 22700.0 10.0 fictional_background 0.99 4361.233480176208 5348.718154808379 534.871815480838 987.4846746321714 reported_minus 22700.0 100.0 none 0.5 44.05286343612335 94.05286343612335 0.9405286343612335 49.99999999999999 reported_minus 22700.0 100.0 none 0.9 396.4757709251102 486.4757709251102 4.864757709251102 89.99999999999999 reported_minus 22700.0 100.0 none 0.99 4361.233480176208 4460.233480176208 44.60233480176208 99.0 reported_minus 22700.0 100.0 theophylline_equal_total 0.5 44.05286343612335 123.11536343612335 1.2311536343612335 79.06249999999999 reported_minus 22700.0 100.0 theophylline_equal_total 0.9 396.4757709251102 565.1411844589447 5.651411844589449 168.6654135338346 reported_minus 22700.0 100.0 theophylline_equal_total 0.99 4361.233480176208 4557.827289800969 45.57827289800969 196.5938096247615 reported_minus 22700.0 100.0 theobromine_equal_total 0.5 44.05286343612335 122.75889358687712 1.2275889358687713 78.70603015075376 reported_minus 22700.0 100.0 theobromine_equal_total 0.9 396.4757709251102 564.8484843397443 5.648484843397444 168.37271341463415 reported_minus 22700.0 100.0 theobromine_equal_total 0.99 4361.233480176208 4557.786199137785 45.57786199137785 196.5527189615766 reported_minus 22700.0 100.0 fictional_background 0.5 44.05286343612335 399.8632609896402 3.9986326098964025 355.81039755351685 reported_minus 22700.0 100.0 fictional_background 0.9 396.4757709251102 1285.056072611002 12.850560726110022 888.5803016858916 reported_minus 22700.0 100.0 fictional_background 0.99 4361.233480176208 5437.818154808379 54.378181548083795 1076.5846746321713 central 25100.0 1.0 none 0.5 39.8406374501992 40.3406374501992 40.3406374501992 0.5 central 25100.0 1.0 none 0.9 358.5657370517929 359.4657370517929 359.4657370517929 0.8999999999999999 central 25100.0 1.0 none 0.99 3944.2231075697173 3945.2131075697175 3945.2131075697175 0.9900000000000001 central 25100.0 1.0 theophylline_equal_total 0.5 39.8406374501992 40.61098628740851 40.61098628740851 0.7703488372093024 central 25100.0 1.0 theophylline_equal_total 0.9 358.5657370517929 360.2350385223811 360.23503852238116 1.6693014705882352 central 25100.0 1.0 theophylline_equal_total 0.99 3944.2231075697173 3946.1865691895096 3946.18656918951 1.9634616197927683 central 25100.0 1.0 theobromine_equal_total 0.5 39.8406374501992 40.60757670253565 40.60757670253565 0.7669392523364486 central 25100.0 1.0 theobromine_equal_total 0.9 358.5657370517929 360.2319442052951 360.2319442052952 1.6662071535022356 central 25100.0 1.0 theobromine_equal_total 0.99 3944.2231075697173 3946.186117161528 3946.186117161528 1.9630095918104002 central 25100.0 1.0 fictional_background 0.5 39.8406374501992 325.24092235048414 325.24092235048414 285.40028490028493 central 25100.0 1.0 fictional_background 0.9 358.5657370517929 1141.3944946538782 1141.3944946538782 782.8287576020851 central 25100.0 1.0 fictional_background 0.99 3944.2231075697173 4920.486479651286 4920.486479651286 976.2633720815683 central 25100.0 10.0 none 0.5 39.8406374501992 44.8406374501992 4.484063745019921 5.0 central 25100.0 10.0 none 0.9 358.5657370517929 367.5657370517929 36.75657370517929 9.0 central 25100.0 10.0 none 0.99 3944.2231075697173 3954.1231075697174 395.41231075697175 9.899999999999999 central 25100.0 10.0 theophylline_equal_total 0.5 39.8406374501992 47.54412582229222 4.754412582229223 7.703488372093022 central 25100.0 10.0 theophylline_equal_total 0.9 358.5657370517929 375.25875175767527 37.52587517576753 16.69301470588235 central 25100.0 10.0 theophylline_equal_total 0.99 3944.2231075697173 3963.857723767645 396.3857723767645 19.63461619792768 central 25100.0 10.0 theobromine_equal_total 0.5 39.8406374501992 47.51002997356369 4.751002997356369 7.669392523364485 central 25100.0 10.0 theobromine_equal_total 0.9 358.5657370517929 375.22780858681523 37.52278085868153 16.662071535022356 central 25100.0 10.0 theobromine_equal_total 0.99 3944.2231075697173 3963.8532034878212 396.38532034878216 19.630095918103997 central 25100.0 10.0 fictional_background 0.5 39.8406374501992 329.74092235048414 32.97409223504842 289.90028490028493 central 25100.0 10.0 fictional_background 0.9 358.5657370517929 1149.4944946538783 114.94944946538783 790.9287576020852 central 25100.0 10.0 fictional_background 0.99 3944.2231075697173 4929.3964796512855 492.9396479651286 985.1733720815682 central 25100.0 100.0 none 0.5 39.8406374501992 89.8406374501992 0.8984063745019921 49.99999999999999 central 25100.0 100.0 none 0.9 358.5657370517929 448.5657370517929 4.48565737051793 89.99999999999999 central 25100.0 100.0 none 0.99 3944.2231075697173 4043.2231075697173 40.432231075697175 99.0 central 25100.0 100.0 theophylline_equal_total 0.5 39.8406374501992 116.87552117112942 1.1687552117112945 77.03488372093022 central 25100.0 100.0 theophylline_equal_total 0.9 358.5657370517929 525.4958841106164 5.2549588411061645 166.9301470588235 central 25100.0 100.0 theophylline_equal_total 0.99 3944.2231075697173 4140.569269548994 41.40569269548995 196.3461619792768 central 25100.0 100.0 theobromine_equal_total 0.5 39.8406374501992 116.53456268384404 1.1653456268384406 76.69392523364485 central 25100.0 100.0 theobromine_equal_total 0.9 358.5657370517929 525.1864524020165 5.2518645240201645 166.62071535022352 central 25100.0 100.0 theobromine_equal_total 0.99 3944.2231075697173 4140.524066750757 41.40524066750758 196.30095918104 central 25100.0 100.0 fictional_background 0.5 39.8406374501992 374.74092235048414 3.747409223504842 334.900284900285 central 25100.0 100.0 fictional_background 0.9 358.5657370517929 1230.494494653878 12.304944946538782 871.9287576020853 central 25100.0 100.0 fictional_background 0.99 3944.2231075697173 5018.496479651286 50.18496479651286 1074.2733720815681 reported_plus 27500.0 1.0 none 0.5 36.36363636363637 36.86363636363636 36.86363636363637 0.5 reported_plus 27500.0 1.0 none 0.9 327.2727272727273 328.17272727272734 328.17272727272734 0.8999999999999999 reported_plus 27500.0 1.0 none 0.99 3599.999999999997 3600.989999999997 3600.989999999997 0.9900000000000001 reported_plus 27500.0 1.0 theophylline_equal_total 0.5 36.36363636363637 37.11635375494071 37.11635375494072 0.7527173913043478 reported_plus 27500.0 1.0 theophylline_equal_total 0.9 327.2727272727273 328.92542511445396 328.92542511445396 1.6526978417266187 reported_plus 27500.0 1.0 theophylline_equal_total 0.99 3599.999999999997 3601.960997679811 3601.9609976798115 1.960997679814385 reported_plus 27500.0 1.0 theobromine_equal_total 0.5 36.36363636363637 37.11309051210798 37.11309051210799 0.7494541484716156 reported_plus 27500.0 1.0 theobromine_equal_total 0.9 327.2727272727273 328.922180625497 328.922180625497 1.649453352769679 reported_plus 27500.0 1.0 theobromine_equal_total 0.99 3599.999999999997 3601.9605049551647 3601.9605049551647 1.9605049551675318 reported_plus 27500.0 1.0 fictional_background 0.5 36.36363636363637 303.53030303030306 303.53030303030306 267.1666666666667 reported_plus 27500.0 1.0 fictional_background 0.9 327.2727272727273 1094.130174081238 1094.130174081238 766.8574468085105 reported_plus 27500.0 1.0 fictional_background 0.99 3599.999999999997 4573.9629729729695 4573.9629729729695 973.9629729729729 reported_plus 27500.0 10.0 none 0.5 36.36363636363637 41.36363636363637 4.136363636363637 5.0 reported_plus 27500.0 10.0 none 0.9 327.2727272727273 336.2727272727273 33.62727272727273 9.0 reported_plus 27500.0 10.0 none 0.99 3599.999999999997 3609.899999999997 360.9899999999997 9.899999999999999 reported_plus 27500.0 10.0 theophylline_equal_total 0.5 36.36363636363637 43.890810276679844 4.389081027667984 7.527173913043478 reported_plus 27500.0 10.0 theophylline_equal_total 0.9 327.2727272727273 343.7997056899935 34.379970568999354 16.526978417266186 reported_plus 27500.0 10.0 theophylline_equal_total 0.99 3599.999999999997 3619.609976798141 361.9609976798141 19.60997679814385 reported_plus 27500.0 10.0 theobromine_equal_total 0.5 36.36363636363637 43.85817784835252 4.385817784835252 7.494541484716156 reported_plus 27500.0 10.0 theobromine_equal_total 0.9 327.2727272727273 343.7672608004241 34.37672608004241 16.49453352769679 reported_plus 27500.0 10.0 theobromine_equal_total 0.99 3599.999999999997 3619.6050495516724 361.96050495516727 19.605049551675318 reported_plus 27500.0 10.0 fictional_background 0.5 36.36363636363637 308.03030303030306 30.803030303030308 271.6666666666667 reported_plus 27500.0 10.0 fictional_background 0.9 327.2727272727273 1102.230174081238 110.22301740812381 774.9574468085106 reported_plus 27500.0 10.0 fictional_background 0.99 3599.999999999997 4582.872972972969 458.287297297297 982.8729729729729 reported_plus 27500.0 100.0 none 0.5 36.36363636363637 86.36363636363636 0.8636363636363636 49.99999999999999 reported_plus 27500.0 100.0 none 0.9 327.2727272727273 417.2727272727273 4.172727272727273 89.99999999999999 reported_plus 27500.0 100.0 none 0.99 3599.999999999997 3698.999999999997 36.989999999999974 99.0 reported_plus 27500.0 100.0 theophylline_equal_total 0.5 36.36363636363637 111.63537549407114 1.1163537549407114 75.27173913043477 reported_plus 27500.0 100.0 theophylline_equal_total 0.9 327.2727272727273 492.5425114453892 4.925425114453892 165.26978417266187 reported_plus 27500.0 100.0 theophylline_equal_total 0.99 3599.999999999997 3796.0997679814354 37.960997679814355 196.0997679814385 reported_plus 27500.0 100.0 theobromine_equal_total 0.5 36.36363636363637 111.30905121079793 1.1130905121079795 74.94541484716157 reported_plus 27500.0 100.0 theobromine_equal_total 0.9 327.2727272727273 492.2180625496952 4.922180625496953 164.9453352769679 reported_plus 27500.0 100.0 theobromine_equal_total 0.99 3599.999999999997 3796.05049551675 37.9605049551675 196.05049551675316 reported_plus 27500.0 100.0 fictional_background 0.5 36.36363636363637 353.03030303030306 3.5303030303030307 316.6666666666667 reported_plus 27500.0 100.0 fictional_background 0.9 327.2727272727273 1183.230174081238 11.83230174081238 855.9574468085107 reported_plus 27500.0 100.0 fictional_background 0.99 3599.999999999997 4671.97297297297 46.7197297297297 1071.972972972973