2-(3-Methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid
| Internal ID | c135d84c-b971-4194-83c0-fc3bda675e28 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid |
| SMILES (Canonical) | CC=C(C(=O)O)N1C(=O)C=C(C1=O)C |
| SMILES (Isomeric) | CC=C(C(=O)O)N1C(=O)C=C(C1=O)C |
| InChI | InChI=1S/C9H9NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h3-4H,1-2H3,(H,13,14) |
| InChI Key | NFDKQFGUQFNACT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H9NO4 |
| Molecular Weight | 195.17 g/mol |
| Exact Mass | 195.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9015 | 90.15% |
| Caco-2 | + | 0.7270 | 72.70% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6395 | 63.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | - | 0.9539 | 95.39% |
| P-glycoprotein inhibitior | - | 0.9774 | 97.74% |
| P-glycoprotein substrate | - | 0.9673 | 96.73% |
| CYP3A4 substrate | - | 0.6596 | 65.96% |
| CYP2C9 substrate | + | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.9217 | 92.17% |
| CYP3A4 inhibition | - | 0.9856 | 98.56% |
| CYP2C9 inhibition | - | 0.8481 | 84.81% |
| CYP2C19 inhibition | - | 0.8287 | 82.87% |
| CYP2D6 inhibition | - | 0.8977 | 89.77% |
| CYP1A2 inhibition | - | 0.8792 | 87.92% |
| CYP2C8 inhibition | - | 0.9757 | 97.57% |
| CYP inhibitory promiscuity | - | 0.9546 | 95.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5384 | 53.84% |
| Eye corrosion | - | 0.8765 | 87.65% |
| Eye irritation | + | 0.9395 | 93.95% |
| Skin irritation | - | 0.7057 | 70.57% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9017 | 90.17% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8765 | 87.65% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5201 | 52.01% |
| Nephrotoxicity | - | 0.6156 | 61.56% |
| Acute Oral Toxicity (c) | III | 0.5498 | 54.98% |
| Estrogen receptor binding | - | 0.8716 | 87.16% |
| Androgen receptor binding | - | 0.7308 | 73.08% |
| Thyroid receptor binding | - | 0.8217 | 82.17% |
| Glucocorticoid receptor binding | - | 0.7836 | 78.36% |
| Aromatase binding | - | 0.7568 | 75.68% |
| PPAR gamma | - | 0.7604 | 76.04% |
| Honey bee toxicity | - | 0.9681 | 96.81% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.7073 | 70.73% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.51% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.69% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85503019 |
| LOTUS | LTS0006334 |
| wikiData | Q105178392 |