2-(1H-imidazol-3-ium-5-yl)acetate
| Internal ID | 41bbf8a1-20b7-48ef-9d86-44119251b1f2 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Imidazolyl carboxylic acids and derivatives |
| IUPAC Name | 2-(1H-imidazol-3-ium-5-yl)acetate |
| SMILES (Canonical) | C1=C(NC=[NH+]1)CC(=O)[O-] |
| SMILES (Isomeric) | C1=C(NC=[NH+]1)CC(=O)[O-] |
| InChI | InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) |
| InChI Key | PRJKNHOMHKJCEJ-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C5H6N2O2 |
| Molecular Weight | 126.11 g/mol |
| Exact Mass | 126.042927438 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -1.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | + | 0.6095 | 60.95% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4460 | 44.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9469 | 94.69% |
| P-glycoprotein inhibitior | - | 0.9906 | 99.06% |
| P-glycoprotein substrate | - | 0.9480 | 94.80% |
| CYP3A4 substrate | - | 0.6713 | 67.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.7485 | 74.85% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.9114 | 91.14% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | - | 0.9153 | 91.53% |
| CYP2C8 inhibition | - | 0.9451 | 94.51% |
| CYP inhibitory promiscuity | - | 0.9609 | 96.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6318 | 63.18% |
| Eye corrosion | - | 0.9666 | 96.66% |
| Eye irritation | + | 0.8082 | 80.82% |
| Skin irritation | - | 0.6849 | 68.49% |
| Skin corrosion | - | 0.8229 | 82.29% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7114 | 71.14% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5843 | 58.43% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6093 | 60.93% |
| Acute Oral Toxicity (c) | III | 0.6316 | 63.16% |
| Estrogen receptor binding | - | 0.9433 | 94.33% |
| Androgen receptor binding | - | 0.9102 | 91.02% |
| Thyroid receptor binding | - | 0.8292 | 82.92% |
| Glucocorticoid receptor binding | - | 0.8919 | 89.19% |
| Aromatase binding | - | 0.6723 | 67.23% |
| PPAR gamma | - | 0.7524 | 75.24% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.9047 | 90.47% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
31622.8 nM |
Potency |
via CMAUP
|
| CHEMBL340 | P08684 | Cytochrome P450 3A4 |
31622.8 nM 31622.8 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL3561 | P24046 | GABA receptor rho-1 subunit |
16000 nM |
EC50 |
PMID: 10780899
|
| CHEMBL2375 | P28476 | GABA receptor rho-2 subunit |
3000 nM |
EC50 |
PMID: 10780899
|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit |
398.1 nM 398.1 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
39810.7 nM 39810.7 nM |
Potency Potency |
via CMAUP
via CMAUP |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.70% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.13% | 98.95% |
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compound!
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