2-Propenoic acid, 2-hydroxy-3-(4-pyridinyl)-, (2Z)-
| Internal ID | 5e6b489e-c73e-4a8e-843e-a5cd3ae163f7 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 2-hydroxy-3-pyridin-4-ylprop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H7NO3/c10-7(8(11)12)5-6-1-3-9-4-2-6/h1-5,10H,(H,11,12) |
| InChI Key | IUIRJKKKPDOJLU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H7NO3 |
| Molecular Weight | 165.15 g/mol |
| Exact Mass | 165.042593085 g/mol |
| Topological Polar Surface Area (TPSA) | 70.40 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| DB-393265 |
| 2-Hydroxy-3-(4-pyridinyl)-2-propenoic acid |
| 1056897-49-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | + | 0.7727 | 77.27% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7244 | 72.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9549 | 95.49% |
| OATP1B3 inhibitior | + | 0.9606 | 96.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8976 | 89.76% |
| P-glycoprotein inhibitior | - | 0.9866 | 98.66% |
| P-glycoprotein substrate | - | 0.9881 | 98.81% |
| CYP3A4 substrate | - | 0.8111 | 81.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9172 | 91.72% |
| CYP3A4 inhibition | - | 0.8255 | 82.55% |
| CYP2C9 inhibition | - | 0.5550 | 55.50% |
| CYP2C19 inhibition | - | 0.8416 | 84.16% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.8077 | 80.77% |
| CYP2C8 inhibition | - | 0.7521 | 75.21% |
| CYP inhibitory promiscuity | - | 0.8666 | 86.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6486 | 64.86% |
| Eye corrosion | - | 0.9326 | 93.26% |
| Eye irritation | + | 0.9952 | 99.52% |
| Skin irritation | + | 0.7408 | 74.08% |
| Skin corrosion | - | 0.8648 | 86.48% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8256 | 82.56% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.4830 | 48.30% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7561 | 75.61% |
| Acute Oral Toxicity (c) | IV | 0.5545 | 55.45% |
| Estrogen receptor binding | - | 0.7077 | 70.77% |
| Androgen receptor binding | - | 0.5900 | 59.00% |
| Thyroid receptor binding | - | 0.6851 | 68.51% |
| Glucocorticoid receptor binding | - | 0.5092 | 50.92% |
| Aromatase binding | - | 0.6082 | 60.82% |
| PPAR gamma | - | 0.5647 | 56.47% |
| Honey bee toxicity | - | 0.9784 | 97.84% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.6793 | 67.93% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.94% | 91.49% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 86.10% | 96.47% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.41% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.58% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.31% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.54% | 85.30% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.16% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136241722 |
| LOTUS | LTS0102992 |
| wikiData | Q104169131 |