1,3-Dimethylimidazolium-4-carboxylate
| Internal ID | 766786c3-74aa-459f-ad42-8bd92839afbb |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Carbonylimidazoles |
| IUPAC Name | 1,3-dimethylimidazol-1-ium-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H8N2O2/c1-7-3-5(6(9)10)8(2)4-7/h3-4H,1-2H3 |
| InChI Key | DRNBMZDLYPBIHO-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C6H8N2O2 |
| Molecular Weight | 140.14 g/mol |
| Exact Mass | 140.058577502 g/mol |
| Topological Polar Surface Area (TPSA) | 48.90 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -1.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 1,3-dimethylimidazolium-4-carboxylate |
| 51800-34-1 |
| SCHEMBL6570992 |
| DTXSID60333068 |
| DRNBMZDLYPBIHO-UHFFFAOYSA-N |
| NSC164679 |
| NSC-164679 |
| 1,3-Dimethylimidazole-4-carboxylic acid |
| 1,3-dimethylimidazol-3-ium-4-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8854 | 88.54% |
| Caco-2 | + | 0.8454 | 84.54% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7440 | 74.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9485 | 94.85% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8348 | 83.48% |
| BSEP inhibitior | - | 0.9323 | 93.23% |
| P-glycoprotein inhibitior | - | 0.9620 | 96.20% |
| P-glycoprotein substrate | - | 0.9637 | 96.37% |
| CYP3A4 substrate | - | 0.6917 | 69.17% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.9101 | 91.01% |
| CYP3A4 inhibition | - | 0.8337 | 83.37% |
| CYP2C9 inhibition | - | 0.9715 | 97.15% |
| CYP2C19 inhibition | - | 0.9061 | 90.61% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.8157 | 81.57% |
| CYP2C8 inhibition | - | 0.9932 | 99.32% |
| CYP inhibitory promiscuity | - | 0.8669 | 86.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4677 | 46.77% |
| Eye corrosion | - | 0.9096 | 90.96% |
| Eye irritation | + | 0.6829 | 68.29% |
| Skin irritation | - | 0.5359 | 53.59% |
| Skin corrosion | - | 0.8602 | 86.02% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8402 | 84.02% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9293 | 92.93% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6337 | 63.37% |
| Acute Oral Toxicity (c) | II | 0.5092 | 50.92% |
| Estrogen receptor binding | - | 0.9452 | 94.52% |
| Androgen receptor binding | - | 0.7479 | 74.79% |
| Thyroid receptor binding | - | 0.8943 | 89.43% |
| Glucocorticoid receptor binding | - | 0.9406 | 94.06% |
| Aromatase binding | - | 0.8122 | 81.22% |
| PPAR gamma | - | 0.9113 | 91.13% |
| Honey bee toxicity | - | 0.9778 | 97.78% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.7709 | 77.09% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 479951 |
| LOTUS | LTS0031828 |
| wikiData | Q82098142 |