1H-Imidazole-5-acetic acid
| Internal ID | 2861665f-c645-4999-8856-9b0890d9ad99 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Imidazolyl carboxylic acids and derivatives |
| IUPAC Name | 2-(1H-imidazol-5-yl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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 | 265 references in papers |
| Molecular Formula | C5H6N2O2 |
| Molecular Weight | 126.11 g/mol |
| Exact Mass | 126.042927438 g/mol |
| Topological Polar Surface Area (TPSA) | 66.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Imidazole-4-acetic acid |
| imidazoleacetic acid |
| 2-(1H-imidazol-5-yl)acetic acid |
| 1H-Imidazole-4-acetic acid |
| Imidazolyl-4-acetic acid |
| IMAC |
| 4-Imidazoleacetic acid |
| 1h-imidazole-5-acetic acid |
| IGZ30Z24EJ |
| NSC-60104 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.6095 | 60.95% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5736 | 57.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8870 | 88.70% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9469 | 94.69% |
| P-glycoprotein inhibitior | - | 0.9906 | 99.06% |
| P-glycoprotein substrate | - | 0.9737 | 97.37% |
| CYP3A4 substrate | - | 0.7999 | 79.99% |
| CYP2C9 substrate | - | 0.7829 | 78.29% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.8783 | 87.83% |
| CYP2C9 inhibition | - | 0.9331 | 93.31% |
| CYP2C19 inhibition | - | 0.9440 | 94.40% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.9610 | 96.10% |
| CYP2C8 inhibition | - | 0.8740 | 87.40% |
| CYP inhibitory promiscuity | - | 0.9747 | 97.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6532 | 65.32% |
| Eye corrosion | - | 0.9341 | 93.41% |
| Eye irritation | + | 0.8082 | 80.82% |
| Skin irritation | - | 0.5495 | 54.95% |
| Skin corrosion | - | 0.7872 | 78.72% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7114 | 71.14% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9034 | 90.34% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7744 | 77.44% |
| Acute Oral Toxicity (c) | III | 0.6303 | 63.03% |
| 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 | - | 0.9572 | 95.72% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.9672 | 96.72% |
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 | 92.68% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.72% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.79% | 90.20% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 81.19% | 88.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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