Tetrahydropicolinic acid
| Internal ID | e39e85ba-bc8c-4403-8d1a-80e4e7ebe975 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 1,2,3,4-tetrahydropyridine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h2,4-5,7H,1,3H2,(H,8,9) |
| InChI Key | BCVBBQMUAAFVJC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C6H9NO2 |
| Molecular Weight | 127.14 g/mol |
| Exact Mass | 127.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SCHEMBL325433 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | - | 0.7689 | 76.89% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5832 | 58.32% |
| OATP2B1 inhibitior | - | 0.8439 | 84.39% |
| OATP1B1 inhibitior | + | 0.9701 | 97.01% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9569 | 95.69% |
| P-glycoprotein inhibitior | - | 0.9932 | 99.32% |
| P-glycoprotein substrate | - | 0.9644 | 96.44% |
| CYP3A4 substrate | - | 0.6969 | 69.69% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.7674 | 76.74% |
| CYP3A4 inhibition | - | 0.9495 | 94.95% |
| CYP2C9 inhibition | - | 0.9491 | 94.91% |
| CYP2C19 inhibition | - | 0.9593 | 95.93% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.9398 | 93.98% |
| CYP2C8 inhibition | - | 0.9487 | 94.87% |
| CYP inhibitory promiscuity | - | 0.9881 | 98.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7343 | 73.43% |
| Eye corrosion | - | 0.9515 | 95.15% |
| Eye irritation | + | 0.6781 | 67.81% |
| Skin irritation | - | 0.5940 | 59.40% |
| Skin corrosion | - | 0.6588 | 65.88% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7494 | 74.94% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8527 | 85.27% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6692 | 66.92% |
| Acute Oral Toxicity (c) | III | 0.5312 | 53.12% |
| Estrogen receptor binding | - | 0.9728 | 97.28% |
| Androgen receptor binding | - | 0.8056 | 80.56% |
| Thyroid receptor binding | - | 0.9282 | 92.82% |
| Glucocorticoid receptor binding | - | 0.9049 | 90.49% |
| Aromatase binding | - | 0.8679 | 86.79% |
| PPAR gamma | - | 0.7933 | 79.33% |
| Honey bee toxicity | - | 0.9697 | 96.97% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.9293 | 92.93% |
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 | 99.54% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 13419877 |
| LOTUS | LTS0199338 |
| wikiData | Q104923651 |