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Susanne Winiwarter, Nicholas M. Bonham, Fredrik Ax, Anders Hallberg, Hans Lennernas, and Anders Karlen. Correlation of Human Jejunal Permeability (in vivo) of Drugs with Experimentally and Theoretically Derived Parameters: A Multivariate Data Analysis Approach, J. Med. Chem. 1998, 41, 4939-4949.
[DOI: 10.1021/jm9810102]
The effective permeability (Peff) in the human jejunum (in vivo) of 22 structurally diverse compounds was correlated with both experimentally determined lipophilicity values and calculated molecular descriptors.The data are available from the QSAR world website here: http://www.qsarworld.com/qsar-datasets-winiwarter.php
Franco Lombardo, R. Scott Obach, Marina Y. Shalaeva, and Feng Gao. Prediction of Human Volume of Distribution Values for Neutral and Basic Drugs. 2. Extended Data Set and Leave-Class-Out Statistics, J. Med. Chem., 2004, 47(5), 1242-1250
[DOI: 10.1021/jm030408h]
In all, 120 compounds, their VDss (volume-of-distribution in steady-state) Fu (fraction unbound in human plasma) values have been given. The same have been provided here in .sdf and .txt files.
Fiona J. McInnes, Nahoum G. Anthony, Alan R. Kennedy and Nial J. Wheate. Solid state stabilisation of the orally delivered drugs atenolol, glibenclamide, memantine and paracetamol through their complexation with cucurbit[7]uril, Org. Biomol. Chem., 2010, 8, 765.
[DOI: 10.1039/b918372h]
Anneli Nordqvist, Jonas Nilsson, Tuulikki Lindmark, Alf Eriksson, Per Garberg, Mats Kihlén . A General Model for Prediction of Caco-2 Cell Permeability, QSAR Comb. Sci. 2004, 23(5), 303-310
46 compounds and their Observed logPapp values have been given in paper. "L-alanine" was retrieved as "Alanine", "AZT" as "Zidovudine", "L-Dopa" as "Levodopa" and "Methyl scopolamine" as "N-Methyl scopolamine" from ChemIDplus.
QSAR World - Datasets - Nordqvist
Manfred Kansy, Frank Senner, and Klaus Gubernator. Physicochemical High Throughput Screening: Parallel Artificial Membrane Permeation Assay in the Description of Passive Absorption Processes, J. Med. Chem., 1998, 41(7), 1007-1010
25 compounds and their % Absorption values (humans) are given in the paper. These have been provided here.
QSAR World - Datasets - Kansy
Oprea, T. I. and Gottfries, J.. Toward Minimalistic Modeling of Oral Drug Absorption, J. Mol. Graphics Modell. 1999, 17 (5-6), 261-274
"The data set consists of 85 compounds, for which Wessel and co-workers gathered %HIA values from the literature. Sixteen of these 85 structures have Caco-2 cell permeability data, originating from Artursson and Karlsson that were used in the QSAR models proposed by Van de Waterbeemd et. al. and by Norinder et. al. In addition, Yazdanian et. al. reported Caco-2 cell permeability data for 29 of these 85 structures. Thus, three experimental measures were used to derive our QSAR model".
QSAR World - Datasets - Oprea
David E. Clark. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption, J. Pharm. Sci. 1999, 88 (8), 807-814
3 tables with %FA values are given in this paper. One is from Palm et. al. (20 compounds, available on this web-page). Other is from Wessel et. al. (86 compounds, available on this web-page). The third dataset is from Kansy et. al. and is made available here. A total of 24 drugs and their oral drug absorption in humans (FA) values taken from the 3rd table given in the paper. Compound "acetylsalicylic acid" was retrieved as "aspirin" from ChemIDplus.