PhaKinPro: PHArmacoKINetic PROperty calculator

This is an online web portal to estimate various drug properties described in our paper. To use, enter SMILE in the box below, or draw a compound and hit load SMILES, then click "Get Properties". Results will appear below. By default all models for all endpoints will be run. You can choose to turn off certain endpoints in the options sidebar. Fragment contribution maps are generated with RDKit. To turn on the maps, check the "Display contribution maps" in the options sidebar. It defaults to off because the maps will increase the runtime significantly, so if using please be patient

Please cite our paper.

Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles Marielle Rath, James Wellnitz, et. al., Journal of Medicinal Chemistry 2024 67 (8), 6508-6518 DOI: 10.1021/acs.jmedchem.3c02446

Models and code for this webserver can be found here.

You can also generate a CSV of the results by entering compounds below, seperated by commas or new lines. fragment contribution maps will not be generated for CSV. Large numbers of SMILES and models wil take a long time to process, be patient. It is recommended that is number of SMILES * number of model is > 100 to instead use the local standalone calculator instead of this webserver.

When uploading a SMILES file make sure smiles are newline seperated (ei a csv with one column and each row is a SMILES). Uploaded files will auto-populate the text area, wait to generate csv until you see them in the box.

Sorry, csv generation will not work on safari, use chrome, edge or firefox

Developed by James Wellnitz and Marielle Rath of the MML @ UNC with the help of Colton Fox

Supported by the National Institute of General Medical Sciences of the National Institutes of Health under Award Number T32GM135122 and National Institute of Allergy and Infectious Diseases of the National Institutes of Health under Award Number U19AI171292. The content is solely the responsibility of the authors and does not necessarily represent the official views of National Institutes of Health