3-Carboxylato-1-(2-hydroxyethyl)pyridinium
| Internal ID | 7984b9c6-5dab-4d00-9897-87fa028e8864 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | 1-(2-hydroxyethyl)pyridin-1-ium-3-carboxylate |
| SMILES (Canonical) | C1=CC(=C[N+](=C1)CCO)C(=O)[O-] |
| SMILES (Isomeric) | C1=CC(=C[N+](=C1)CCO)C(=O)[O-] |
| InChI | InChI=1S/C8H9NO3/c10-5-4-9-3-1-2-7(6-9)8(11)12/h1-3,6,10H,4-5H2 |
| InChI Key | NMLHUTLOFSMVHP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H9NO3 |
| Molecular Weight | 167.16 g/mol |
| Exact Mass | 167.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 64.20 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -1.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 52578-48-0 |
| 1-(2-hydroxyethyl)pyridin-1-ium-3-carboxylate |
| EINECS 258-016-0 |
| pyridinebetaine A |
| CHEMBL447147 |
| DTXSID40200547 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7561 | 75.61% |
| Caco-2 | + | 0.8763 | 87.63% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7317 | 73.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9345 | 93.45% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9543 | 95.43% |
| P-glycoprotein inhibitior | - | 0.9859 | 98.59% |
| P-glycoprotein substrate | - | 0.9537 | 95.37% |
| CYP3A4 substrate | - | 0.6966 | 69.66% |
| CYP2C9 substrate | - | 0.7819 | 78.19% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.9550 | 95.50% |
| CYP2C9 inhibition | - | 0.8334 | 83.34% |
| CYP2C19 inhibition | - | 0.9394 | 93.94% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | - | 0.8491 | 84.91% |
| CYP2C8 inhibition | - | 0.8881 | 88.81% |
| CYP inhibitory promiscuity | - | 0.9357 | 93.57% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6242 | 62.42% |
| Eye corrosion | - | 0.9083 | 90.83% |
| Eye irritation | + | 0.9586 | 95.86% |
| Skin irritation | - | 0.5267 | 52.67% |
| Skin corrosion | - | 0.8360 | 83.60% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9102 | 91.02% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6735 | 67.35% |
| skin sensitisation | - | 0.8710 | 87.10% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5857 | 58.57% |
| Acute Oral Toxicity (c) | III | 0.5505 | 55.05% |
| Estrogen receptor binding | - | 0.9555 | 95.55% |
| Androgen receptor binding | - | 0.8028 | 80.28% |
| Thyroid receptor binding | - | 0.7803 | 78.03% |
| Glucocorticoid receptor binding | - | 0.7582 | 75.82% |
| Aromatase binding | - | 0.8376 | 83.76% |
| PPAR gamma | - | 0.6520 | 65.20% |
| Honey bee toxicity | - | 0.9566 | 95.66% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9864 | 98.64% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.84% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.72% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.06% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 104238 |
| LOTUS | LTS0212796 |
| wikiData | Q83073693 |