5-[(2S)-2-amino-2-carboxyethyl]-6-oxo-1H-pyridine-2-carboxylic acid
| Internal ID | ca34ea1b-1cbb-4b36-ac7a-662091af6645 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridine-2-carboxylic acids > 5-alkyl-2-carboxypyrimidines |
| IUPAC Name | 5-[(2S)-2-amino-2-carboxyethyl]-6-oxo-1H-pyridine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10N2O5/c10-5(8(13)14)3-4-1-2-6(9(15)16)11-7(4)12/h1-2,5H,3,10H2,(H,11,12)(H,13,14)(H,15,16)/t5-/m0/s1 |
| InChI Key | JBYKTQOELHTCNX-YFKPBYRVSA-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 | -3.40 |
| Atomic LogP (AlogP) | -0.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-[(2S)-2-amino-2-carboxyethyl]-6-oxo-1H-pyridine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5-2s-2-amino-2-carboxyethyl-6-oxo-1h-pyridine-2-carboxylic-acid.jpg "2D Structure of 5-[(2S)-2-amino-2-carboxyethyl]-6-oxo-1H-pyridine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8681 | 86.81% |
| Caco-2 | - | 0.7208 | 72.08% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5538 | 55.38% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9521 | 95.21% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein inhibitior | - | 0.9896 | 98.96% |
| P-glycoprotein substrate | - | 0.9545 | 95.45% |
| CYP3A4 substrate | - | 0.7550 | 75.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8060 | 80.60% |
| CYP3A4 inhibition | - | 0.9730 | 97.30% |
| CYP2C9 inhibition | - | 0.9642 | 96.42% |
| CYP2C19 inhibition | - | 0.9775 | 97.75% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.9369 | 93.69% |
| CYP2C8 inhibition | - | 0.9424 | 94.24% |
| CYP inhibitory promiscuity | - | 0.9968 | 99.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.7590 | 75.90% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.8226 | 82.26% |
| Skin irritation | - | 0.7924 | 79.24% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9175 | 91.75% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7135 | 71.35% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7834 | 78.34% |
| Acute Oral Toxicity (c) | III | 0.6448 | 64.48% |
| Estrogen receptor binding | - | 0.8815 | 88.15% |
| Androgen receptor binding | - | 0.6871 | 68.71% |
| Thyroid receptor binding | - | 0.8227 | 82.27% |
| Glucocorticoid receptor binding | - | 0.6358 | 63.58% |
| Aromatase binding | - | 0.7700 | 77.00% |
| PPAR gamma | - | 0.5747 | 57.47% |
| Honey bee toxicity | - | 0.9596 | 95.96% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8784 | 87.84% |
| Fish aquatic toxicity | - | 0.7730 | 77.30% |
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 | 94.28% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.58% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.00% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.18% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.18% | 90.17% |
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| PubChem | 11310681 |
| LOTUS | LTS0008666 |
| wikiData | Q105124652 |