N-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]decanamide
| Internal ID | 3360f9f8-c0c2-4921-82cd-c25534088071 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | N-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]decanamide |
| SMILES (Canonical) | CCCCCCCCCC(=O)NC1=C(C=CC=C1O)C2=CC(=NC=C2)C |
| SMILES (Isomeric) | CCCCCCCCCC(=O)NC1=C(C=CC=C1O)C2=CC(=NC=C2)C |
| InChI | InChI=1S/C22H30N2O2/c1-3-4-5-6-7-8-9-13-21(26)24-22-19(11-10-12-20(22)25)18-14-15-23-17(2)16-18/h10-12,14-16,25H,3-9,13H2,1-2H3,(H,24,26) |
| InChI Key | UVMGHINPEZOBGM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H30N2O2 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.230728204 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of N-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]decanamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-hydroxy-6-2-methylpyridin-4-ylphenyldecanamide.jpg "2D Structure of N-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]decanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.6390 | 63.90% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6897 | 68.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9253 | 92.53% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9210 | 92.10% |
| P-glycoprotein inhibitior | - | 0.5903 | 59.03% |
| P-glycoprotein substrate | + | 0.7226 | 72.26% |
| CYP3A4 substrate | + | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8341 | 83.41% |
| CYP3A4 inhibition | + | 0.5378 | 53.78% |
| CYP2C9 inhibition | - | 0.5832 | 58.32% |
| CYP2C19 inhibition | + | 0.5582 | 55.82% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | - | 0.5544 | 55.44% |
| CYP2C8 inhibition | + | 0.8568 | 85.68% |
| CYP inhibitory promiscuity | + | 0.6191 | 61.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9800 | 98.00% |
| Skin irritation | - | 0.8020 | 80.20% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8804 | 88.04% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.8736 | 87.36% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7096 | 70.96% |
| Acute Oral Toxicity (c) | III | 0.6254 | 62.54% |
| Estrogen receptor binding | + | 0.7492 | 74.92% |
| Androgen receptor binding | + | 0.5523 | 55.23% |
| Thyroid receptor binding | + | 0.6835 | 68.35% |
| Glucocorticoid receptor binding | + | 0.7427 | 74.27% |
| Aromatase binding | + | 0.7837 | 78.37% |
| PPAR gamma | + | 0.8302 | 83.02% |
| Honey bee toxicity | - | 0.9806 | 98.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7353 | 73.53% |
| Fish aquatic toxicity | + | 0.9321 | 93.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.04% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.32% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.44% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.68% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.58% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.02% | 91.49% |
| CHEMBL240 | Q12809 | HERG | 92.78% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.35% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.52% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.38% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.27% | 86.33% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 89.27% | 97.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.64% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.45% | 90.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.45% | 97.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.72% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.52% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.42% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.36% | 95.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.72% | 93.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.45% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9975451 |
| LOTUS | LTS0001492 |
| wikiData | Q105279959 |