2-Amino-3-(6-hydroxypyridin-3-yl)propanoic acid
| Internal ID | e30c672c-8104-421f-bb04-c2ce2694a29e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-3-(6-oxo-1H-pyridin-3-yl)propanoic acid |
| SMILES (Canonical) | C1=CC(=O)NC=C1CC(C(=O)O)N |
| SMILES (Isomeric) | C1=CC(=O)NC=C1CC(C(=O)O)N |
| InChI | InChI=1S/C8H10N2O3/c9-6(8(12)13)3-5-1-2-7(11)10-4-5/h1-2,4,6H,3,9H2,(H,10,11)(H,12,13) |
| InChI Key | YBGXFPUFAGQFCZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H10N2O3 |
| Molecular Weight | 182.18 g/mol |
| Exact Mass | 182.06914219 g/mol |
| Topological Polar Surface Area (TPSA) | 92.40 Ų |
| XlogP | -3.60 |
| Atomic LogP (AlogP) | -0.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| SCHEMBL19704241 |
| AKOS006346098 |
| EN300-6738729 |
| 2-amino-3-(6-hydroxypyridin-3-yl)propanoic acid |
| 31140-71-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | - | 0.7751 | 77.51% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6097 | 60.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9602 | 96.02% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | - | 0.9218 | 92.18% |
| P-glycoprotein inhibitior | - | 0.9946 | 99.46% |
| P-glycoprotein substrate | - | 0.9316 | 93.16% |
| CYP3A4 substrate | - | 0.7402 | 74.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8060 | 80.60% |
| CYP3A4 inhibition | - | 0.9719 | 97.19% |
| CYP2C9 inhibition | - | 0.9719 | 97.19% |
| CYP2C19 inhibition | - | 0.9830 | 98.30% |
| CYP2D6 inhibition | - | 0.9655 | 96.55% |
| CYP1A2 inhibition | - | 0.9660 | 96.60% |
| CYP2C8 inhibition | - | 0.9389 | 93.89% |
| CYP inhibitory promiscuity | - | 0.9968 | 99.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7623 | 76.23% |
| Carcinogenicity (trinary) | Non-required | 0.7002 | 70.02% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.6300 | 63.00% |
| Skin irritation | - | 0.7819 | 78.19% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7931 | 79.31% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5473 | 54.73% |
| skin sensitisation | - | 0.8334 | 83.34% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8940 | 89.40% |
| Acute Oral Toxicity (c) | III | 0.6111 | 61.11% |
| Estrogen receptor binding | - | 0.9603 | 96.03% |
| Androgen receptor binding | - | 0.9014 | 90.14% |
| Thyroid receptor binding | - | 0.9319 | 93.19% |
| Glucocorticoid receptor binding | - | 0.8946 | 89.46% |
| Aromatase binding | - | 0.9162 | 91.62% |
| PPAR gamma | - | 0.8055 | 80.55% |
| Honey bee toxicity | - | 0.9607 | 96.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.9068 | 90.68% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.89% | 83.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.03% | 90.20% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.35% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.28% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.85% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.87% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.48% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22326318 |
| LOTUS | LTS0152543 |
| wikiData | Q105345827 |