substance;substance_identifier;membrane;method;charge;temperature;note;x_min;x_min_acc;g_pen;g_pen_acc;g_wat;g_wat_acc;log_k;log_k_acc;log_perm;log_perm_acc;primary_publication;secondary_publication
Theobromine;MM00424;DOPC;CCM18;0;25;;1.576;;6.972;;1.301;;-0.6;;;;;"in-house calculations"
Theobromine;MM00424;BBB;EPAMOL;;25;;;;;;;;;;-8;;;"Tsinman O, Tsinman K, Sun N, Avdeef A.: Physicochemical selectivity of the BBB microenvironment governing passive diffusion--matching with a porcine brain lipid extract artificial membrane permeability model. Pharm Res, Volume 28 (2), 337-363, 2011"
Theobromine;MM00424;1-octanol;XLOGP3;;;;;;;;;;-0.8;;;;;"Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE.: PubChem 2023 update. Nucleic Acids Res, Volume 51 (d1), D1373-D1380, 2023"
Theobromine;MM00424;DOPC;CCM18;0;25;;;;;;;;;;-4.17;;;"in-house calculations"
Theobromine;MM00424;LEC;CPMM;0;25;"<a href=https://permm.phar.umich.edu/  target=_blank>PerMM web server</a>";;;;;;;;;-5.99;;;"Lomize AL,Hage JM, Schnitzer K, Golobokov K, LaFaive MB, Forsyth AC, Pogozheva ID: PerMM: A Web Tool and Database for Analysis of Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J. Chem. Inf. Model. 59(7), 3094-3099, 2019"
Theobromine;MM00424;LEC;CPMM;0;25;"pH=7.4 ,<a href=https://permm.phar.umich.edu/  target=_blank>PerMM web server</a>";;;;;;;;;-5.99;;;"Lomize AL,Hage JM, Schnitzer K, Golobokov K, LaFaive MB, Forsyth AC, Pogozheva ID: PerMM: A Web Tool and Database for Analysis of Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J. Chem. Inf. Model. 59(7), 3094-3099, 2019"
Theobromine;MM00424;DMPC;CCM18;1;25;;;;;;;;0.96;;-15.81;;;"in-house calculations"
Theobromine;MM00424;DMPC;CCM18;0;25;;;;;;;;-0.01;;-23.26;;;"in-house calculations"
Theobromine;MM00424;DMPC;CCM18;0;25;;;;;;;;-1.88;;-6.86;;;"in-house calculations"
Theobromine;MM00424;DMPC;CCM18;-1;25;;;;;;;;0.03;;-26.8;;;"in-house calculations"