2-amino-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
| Internal ID | 0381df8b-b4bc-4015-b8b4-19779cdfefe6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives |
| IUPAC Name | 2-amino-3-(1H-imidazol-5-yl)-2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12) |
| InChI Key | HRRYYCWYCMJNGA-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C7H11N3O2 |
| Molecular Weight | 169.18 g/mol |
| Exact Mass | 169.085126602 g/mol |
| Topological Polar Surface Area (TPSA) | 92.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -0.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| alpha-methylhistadine |
| SCHEMBL59405 |
| alpha-METHYL-DL-HISTIDINE |
| CHEMBL4594994 |
| CHEBI:70960 |
| 2-Amino-3-(1H-imidazol-4-yl)-2-methylpropanoic acid |
| Q27139215 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6254 | 62.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9187 | 91.87% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8853 | 88.53% |
| P-glycoprotein inhibitior | - | 0.9960 | 99.60% |
| P-glycoprotein substrate | - | 0.9210 | 92.10% |
| CYP3A4 substrate | - | 0.6886 | 68.86% |
| CYP2C9 substrate | - | 0.7790 | 77.90% |
| CYP2D6 substrate | - | 0.8392 | 83.92% |
| CYP3A4 inhibition | - | 0.8919 | 89.19% |
| CYP2C9 inhibition | - | 0.9302 | 93.02% |
| CYP2C19 inhibition | - | 0.8991 | 89.91% |
| CYP2D6 inhibition | - | 0.9559 | 95.59% |
| CYP1A2 inhibition | - | 0.9093 | 90.93% |
| CYP2C8 inhibition | - | 0.9204 | 92.04% |
| CYP inhibitory promiscuity | - | 0.9670 | 96.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9444 | 94.44% |
| Skin irritation | - | 0.7160 | 71.60% |
| Skin corrosion | - | 0.8751 | 87.51% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7887 | 78.87% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8800 | 88.00% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8585 | 85.85% |
| Acute Oral Toxicity (c) | III | 0.5698 | 56.98% |
| Estrogen receptor binding | - | 0.9374 | 93.74% |
| Androgen receptor binding | - | 0.7744 | 77.44% |
| Thyroid receptor binding | - | 0.8055 | 80.55% |
| Glucocorticoid receptor binding | - | 0.7846 | 78.46% |
| Aromatase binding | - | 0.7972 | 79.72% |
| PPAR gamma | - | 0.8653 | 86.53% |
| Honey bee toxicity | - | 0.9626 | 96.26% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.9015 | 90.15% |
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 | 97.65% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.40% | 92.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.59% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.58% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 4396761 |
| LOTUS | LTS0074079 |
| wikiData | Q27139215 |