Tox-Prediction

Here you can input a compound via pubchem search, smiles string or drawing:

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

Selected molecule : Tamoxifen


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Acute Toxicity and binding to 16 toxicity targets is always computed, further models can take ~10s time each

Organ Toxicity

Hepatotoxicity Neurotoxicity Nephrotoxicity Respiratory toxicity
Cardiotoxicity

Toxicity end points

Carcinogenicity Immunotoxicity Mutagenicity Cytotoxicity BBB-barrier Ecotoxicity Clinical toxicity Nutritional toxicity

Tox21 Nuclear receptor signalling pathways

Aryl hydrocarbon Receptor (AhR)
Androgen Receptor (AR)
Androgen Receptor Ligand Binding Domain (AR-LBD)
Aromatase
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)

Molecular Initiating Events

Thyroid hormone receptor alpha (THRα)
Thyroid hormone receptor beta (THRβ)
Transtyretrin (TTR)
Ryanodine receptor (RYR)
GABA receptor (GABAR)
Glutamate N-methyl-D-aspartate receptor (NMDAR)
alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionate receptor (AMPAR)
Kainate receptor (KAR)
Achetylcholinesterase (AChE)
Constitutive androstane receptor (CAR)
Pregnane X receptor (PXR)
NADH-quinone oxidoreductase (NADHOX)
Voltage gated sodium channel (VGSC)
Na+/I- symporter (NIS)

Metabolism

Cytochrome CYP1A2 Cytochrome CYP2C19 Cytochrome CYP2C9
Cytochrome CYP2D6 Cytochrome CYP3A4 Cytochrome CYP2E1