2-Oxo-2-oxonioacetate
| Internal ID | 963264d2-5eb7-4c43-8c08-87364965dbb1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | hydron;oxalate |
| SMILES (Canonical) | [H+].[H+].C(=O)(C(=O)[O-])[O-] |
| SMILES (Isomeric) | [H+].[H+].C(=O)(C(=O)[O-])[O-] |
| InChI | InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) |
| InChI Key | MUBZPKHOEPUJKR-UHFFFAOYSA-N |
| Popularity | 76 references in papers |
| Molecular Formula | C2H2O4 |
| Molecular Weight | 90.03 g/mol |
| Exact Mass | 89.99530854 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 2-oxo-2-oxonioacetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8048 | 80.48% |
| Caco-2 | - | 0.8219 | 82.19% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7614 | 76.14% |
| OATP2B1 inhibitior | - | 0.8673 | 86.73% |
| OATP1B1 inhibitior | + | 0.9740 | 97.40% |
| OATP1B3 inhibitior | + | 0.9618 | 96.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9742 | 97.42% |
| P-glycoprotein inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein substrate | - | 0.9975 | 99.75% |
| CYP3A4 substrate | - | 0.8220 | 82.20% |
| CYP2C9 substrate | - | 0.8253 | 82.53% |
| CYP2D6 substrate | - | 0.8791 | 87.91% |
| CYP3A4 inhibition | - | 0.9829 | 98.29% |
| CYP2C9 inhibition | - | 0.9326 | 93.26% |
| CYP2C19 inhibition | - | 0.9595 | 95.95% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.9197 | 91.97% |
| CYP2C8 inhibition | - | 0.9959 | 99.59% |
| CYP inhibitory promiscuity | - | 0.9884 | 98.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5798 | 57.98% |
| Carcinogenicity (trinary) | Non-required | 0.7302 | 73.02% |
| Eye corrosion | + | 0.9603 | 96.03% |
| Eye irritation | + | 0.9639 | 96.39% |
| Skin irritation | + | 0.6980 | 69.80% |
| Skin corrosion | - | 0.6555 | 65.55% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8306 | 83.06% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.8625 | 86.25% |
| skin sensitisation | + | 0.5921 | 59.21% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6546 | 65.46% |
| Acute Oral Toxicity (c) | III | 0.4785 | 47.85% |
| Estrogen receptor binding | - | 0.9194 | 91.94% |
| Androgen receptor binding | - | 0.9334 | 93.34% |
| Thyroid receptor binding | - | 0.8107 | 81.07% |
| Glucocorticoid receptor binding | - | 0.8647 | 86.47% |
| Aromatase binding | - | 0.8887 | 88.87% |
| PPAR gamma | - | 0.9313 | 93.13% |
| Honey bee toxicity | - | 0.8748 | 87.48% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.6900 | 69.00% |
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 | 86.69% | 83.82% |
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