Here you can search for an input compound via pubchem:

Pubchem-Name: e.g. Tamoxifen Tolcapone Vorinostat Troglitazone Aspirin
Canonical Smiles: e.g. CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3

Here you can get a tox-prediction for any input compound:

Selected molecule : Tamoxifen

To load a molecule click load_icon.png. The erase_atom.png deletes clicked atoms
and clear_icon.png deletes everything on the canvas.

Please select any additional models to predict:
(Acute Toxicity is always computed, further models can take ~10s time each)

Organ Toxicity


Toxicity end points

Carcinogenicity Immunotoxicity Mutagenicity Cytotoxicity

Tox21 Nuclear receptor signalling pathways

Aryl hydrocarbon Receptor (AhR)
Androgen Receptor (AR)
Androgen Receptor Ligand Binding Domain (AR-LBD)
Estrogen Receptor Alpha (ER)
Estrogen Receptor Ligand Binding Domain (ER-LBD)
Peroxisome Proliferator Activated Receptor Gamma (PPAR-Gamma)

Tox21 Stress response pathways

Nuclear factor (erythroid-derived 2)-like 2/antioxidant responsive element (nrf2/ARE)
Heat shock factor response element (HSE)
Mitochondrial Membrane Potential (MMP)
Phosphoprotein (Tumor Suppressor) p53
ATPase family AAA domain containing protein 5 (ATAD5)