6-[2-(5-Hydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxylic acid
| Internal ID | f9963bd1-9057-4d3d-b78b-7a01af988ab8 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridine-2-carboxylic acids > 5-alkoxy-2-carboxypyrimidines |
| IUPAC Name | 6-[2-(5-hydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxylic acid |
| SMILES (Canonical) | CC(C)(CCCCC1=NC(=CS1)C2=C(C(=CC(=N2)C(=O)O)OC)OC)O |
| SMILES (Isomeric) | CC(C)(CCCCC1=NC(=CS1)C2=C(C(=CC(=N2)C(=O)O)OC)OC)O |
| InChI | InChI=1S/C18H24N2O5S/c1-18(2,23)8-6-5-7-14-19-12(10-26-14)15-16(25-4)13(24-3)9-11(20-15)17(21)22/h9-10,23H,5-8H2,1-4H3,(H,21,22) |
| InChI Key | XAJOGJGSQJPCNH-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H24N2O5S |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.14059304 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| 6-[2-(5-hydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxylic acid |
![2D Structure of 6-[2-(5-Hydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-5-hydroxy-5-methylhexyl-13-thiazol-4-yl-45-dimethoxypyridine-2-carboxylic-acid.jpg "2D Structure of 6-[2-(5-Hydroxy-5-methylhexyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8915 | 89.15% |
| Caco-2 | - | 0.6930 | 69.30% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6682 | 66.82% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9267 | 92.67% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6561 | 65.61% |
| BSEP inhibitior | + | 0.5751 | 57.51% |
| P-glycoprotein inhibitior | - | 0.7962 | 79.62% |
| P-glycoprotein substrate | - | 0.6475 | 64.75% |
| CYP3A4 substrate | + | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.8589 | 85.89% |
| CYP2C9 inhibition | - | 0.7402 | 74.02% |
| CYP2C19 inhibition | - | 0.6221 | 62.21% |
| CYP2D6 inhibition | - | 0.8546 | 85.46% |
| CYP1A2 inhibition | - | 0.5978 | 59.78% |
| CYP2C8 inhibition | + | 0.6469 | 64.69% |
| CYP inhibitory promiscuity | - | 0.5068 | 50.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6106 | 61.06% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8414 | 84.14% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6906 | 69.06% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8578 | 85.78% |
| Acute Oral Toxicity (c) | III | 0.5725 | 57.25% |
| Estrogen receptor binding | + | 0.7229 | 72.29% |
| Androgen receptor binding | + | 0.5450 | 54.50% |
| Thyroid receptor binding | + | 0.7030 | 70.30% |
| Glucocorticoid receptor binding | + | 0.7456 | 74.56% |
| Aromatase binding | + | 0.7157 | 71.57% |
| PPAR gamma | + | 0.5586 | 55.86% |
| Honey bee toxicity | - | 0.9311 | 93.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9090 | 90.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.31% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.56% | 99.17% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 91.05% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.30% | 97.53% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.87% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.75% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.13% | 92.62% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.89% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.91% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.17% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.66% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.26% | 95.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.19% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.92% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.23% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.33% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.03% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.06% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9929778 |
| LOTUS | LTS0113196 |
| wikiData | Q104200800 |