4-(2-Aminophenyl)-2,4-dioxobutanoic acid
| Internal ID | 274eaaa1-59fa-4a6b-b49f-e96d82ee2d46 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 4-(2-aminophenyl)-2,4-dioxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15) |
| InChI Key | CAOVWYZQMPNAFJ-UHFFFAOYSA-N |
| Popularity | 42 references in papers |
| Molecular Formula | C10H9NO4 |
| Molecular Weight | 207.18 g/mol |
| Exact Mass | 207.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 97.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 4-(2-aminophenyl)-2,4-dioxobutanoate |
| C01252 |
| o-Aminobenzoylbrenztraubensaure |
| SCHEMBL2509942 |
| CHEBI:17442 |
| DTXSID501018071 |
| 4-(2-aminophenyl)-2,4-dioxo-butanoate |
| 4-(2-aminophenyl)-2,4-dioxo-butanoic acid |
| Q27102401 |
| 3EE |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6593 | 65.93% |
| Caco-2 | - | 0.6676 | 66.76% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5659 | 56.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9549 | 95.49% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8880 | 88.80% |
| P-glycoprotein inhibitior | - | 0.9850 | 98.50% |
| P-glycoprotein substrate | - | 0.9260 | 92.60% |
| CYP3A4 substrate | - | 0.7644 | 76.44% |
| CYP2C9 substrate | - | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.8204 | 82.04% |
| CYP3A4 inhibition | - | 0.9748 | 97.48% |
| CYP2C9 inhibition | - | 0.9362 | 93.62% |
| CYP2C19 inhibition | - | 0.8816 | 88.16% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.9266 | 92.66% |
| CYP2C8 inhibition | - | 0.8405 | 84.05% |
| CYP inhibitory promiscuity | - | 0.9746 | 97.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7581 | 75.81% |
| Carcinogenicity (trinary) | Non-required | 0.7214 | 72.14% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | + | 0.8458 | 84.58% |
| Skin irritation | - | 0.7920 | 79.20% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8937 | 89.37% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8668 | 86.68% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5815 | 58.15% |
| Acute Oral Toxicity (c) | III | 0.5965 | 59.65% |
| Estrogen receptor binding | - | 0.8693 | 86.93% |
| Androgen receptor binding | - | 0.7313 | 73.13% |
| Thyroid receptor binding | - | 0.7785 | 77.85% |
| Glucocorticoid receptor binding | + | 0.6328 | 63.28% |
| Aromatase binding | - | 0.5362 | 53.62% |
| PPAR gamma | + | 0.7118 | 71.18% |
| Honey bee toxicity | - | 0.9606 | 96.06% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.7205 | 72.05% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.74% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.52% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.40% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.49% | 96.09% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.63% | 93.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.89% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 472 |
| LOTUS | LTS0264399 |
| wikiData | Q27102401 |