4-(2-amino-2-carboxyethyl)-6-oxo-1H-pyridine-2-carboxylic acid
| Internal ID | 41bd7a2f-e353-4005-8d1a-5bff809d7a5a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 4-(2-amino-2-carboxyethyl)-6-oxo-1H-pyridine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10N2O5/c10-5(8(13)14)1-4-2-6(9(15)16)11-7(12)3-4/h2-3,5H,1,10H2,(H,11,12)(H,13,14)(H,15,16) |
| InChI Key | ZFXWNLZXWXOKAY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H10N2O5 |
| Molecular Weight | 226.19 g/mol |
| Exact Mass | 226.05897142 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -0.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7792 | 77.92% |
| Caco-2 | - | 0.9354 | 93.54% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5401 | 54.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9498 | 94.98% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | - | 0.8334 | 83.34% |
| P-glycoprotein inhibitior | - | 0.9873 | 98.73% |
| P-glycoprotein substrate | - | 0.9336 | 93.36% |
| CYP3A4 substrate | - | 0.7138 | 71.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.9781 | 97.81% |
| CYP2C9 inhibition | - | 0.9641 | 96.41% |
| CYP2C19 inhibition | - | 0.9760 | 97.60% |
| CYP2D6 inhibition | - | 0.9498 | 94.98% |
| CYP1A2 inhibition | - | 0.9650 | 96.50% |
| CYP2C8 inhibition | - | 0.9202 | 92.02% |
| CYP inhibitory promiscuity | - | 0.9966 | 99.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.7134 | 71.34% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.6544 | 65.44% |
| Skin irritation | - | 0.7929 | 79.29% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8859 | 88.59% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6473 | 64.73% |
| skin sensitisation | - | 0.8737 | 87.37% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8406 | 84.06% |
| Acute Oral Toxicity (c) | III | 0.6420 | 64.20% |
| Estrogen receptor binding | - | 0.7667 | 76.67% |
| Androgen receptor binding | + | 0.5634 | 56.34% |
| Thyroid receptor binding | - | 0.7494 | 74.94% |
| Glucocorticoid receptor binding | - | 0.6147 | 61.47% |
| Aromatase binding | - | 0.7889 | 78.89% |
| PPAR gamma | - | 0.6459 | 64.59% |
| Honey bee toxicity | - | 0.9224 | 92.24% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.8605 | 86.05% |
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 | 95.98% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.24% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.70% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.20% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.25% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.05% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.05% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.89% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.85% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.53% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.14% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.74% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11831104 |
| LOTUS | LTS0033219 |
| wikiData | Q105244961 |