Methyl 5-(2-acetyloxy-1-hydroxypropyl)pyridine-2-carboxylate
| Internal ID | db2824ab-6b90-4dba-b312-7f07b9bd1e55 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridine-2-carboxylic acids > 5-alkyl-2-carboxypyrimidines |
| IUPAC Name | methyl 5-(2-acetyloxy-1-hydroxypropyl)pyridine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15NO5/c1-7(18-8(2)14)11(15)9-4-5-10(13-6-9)12(16)17-3/h4-7,11,15H,1-3H3 |
| InChI Key | CTJGPKROOIGCCC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H15NO5 |
| Molecular Weight | 253.25 g/mol |
| Exact Mass | 253.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 85.70 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8519 | 85.19% |
| Caco-2 | - | 0.6177 | 61.77% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8709 | 87.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9439 | 94.39% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein inhibitior | - | 0.9437 | 94.37% |
| P-glycoprotein substrate | - | 0.7458 | 74.58% |
| CYP3A4 substrate | - | 0.5538 | 55.38% |
| CYP2C9 substrate | + | 0.5808 | 58.08% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.9126 | 91.26% |
| CYP2C9 inhibition | - | 0.9459 | 94.59% |
| CYP2C19 inhibition | - | 0.9625 | 96.25% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.9489 | 94.89% |
| CYP2C8 inhibition | - | 0.8143 | 81.43% |
| CYP inhibitory promiscuity | - | 0.9617 | 96.17% |
| UGT catelyzed | + | 0.6159 | 61.59% |
| Carcinogenicity (binary) | - | 0.8317 | 83.17% |
| Carcinogenicity (trinary) | Non-required | 0.7012 | 70.12% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.7882 | 78.82% |
| Skin irritation | - | 0.7039 | 70.39% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6110 | 61.10% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5162 | 51.62% |
| skin sensitisation | - | 0.9345 | 93.45% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4926 | 49.26% |
| Acute Oral Toxicity (c) | III | 0.4989 | 49.89% |
| Estrogen receptor binding | - | 0.6385 | 63.85% |
| Androgen receptor binding | - | 0.8910 | 89.10% |
| Thyroid receptor binding | - | 0.8252 | 82.52% |
| Glucocorticoid receptor binding | + | 0.5991 | 59.91% |
| Aromatase binding | - | 0.4876 | 48.76% |
| PPAR gamma | - | 0.8792 | 87.92% |
| Honey bee toxicity | - | 0.8016 | 80.16% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.9078 | 90.78% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.94% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.98% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.96% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.44% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.94% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.80% | 90.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.68% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.59% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.59% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.19% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.11% | 89.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.08% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10131229 |
| LOTUS | LTS0159445 |
| wikiData | Q103818012 |