4-hydroxy-3-methyl-6-(3-methylocta-2,5-dienyl)-5-propyl-1H-pyridin-2-one
| Internal ID | 1ebcb80d-16dc-48d6-8a80-2386c59e0c5a |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones |
| IUPAC Name | 4-hydroxy-3-methyl-6-(3-methylocta-2,5-dienyl)-5-propyl-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H27NO2/c1-5-7-8-10-13(3)11-12-16-15(9-6-2)17(20)14(4)18(21)19-16/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,19,20,21) |
| InChI Key | CYTLCZVDDYEJPL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H27NO2 |
| Molecular Weight | 289.40 g/mol |
| Exact Mass | 289.204179104 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.7896 | 78.96% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7040 | 70.40% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | + | 0.7549 | 75.49% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7833 | 78.33% |
| P-glycoprotein inhibitior | - | 0.7102 | 71.02% |
| P-glycoprotein substrate | - | 0.7738 | 77.38% |
| CYP3A4 substrate | + | 0.5302 | 53.02% |
| CYP2C9 substrate | + | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | + | 0.6248 | 62.48% |
| CYP2C9 inhibition | - | 0.5720 | 57.20% |
| CYP2C19 inhibition | + | 0.5299 | 52.99% |
| CYP2D6 inhibition | - | 0.8424 | 84.24% |
| CYP1A2 inhibition | + | 0.7262 | 72.62% |
| CYP2C8 inhibition | - | 0.7509 | 75.09% |
| CYP inhibitory promiscuity | + | 0.6642 | 66.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6497 | 64.97% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8774 | 87.74% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8480 | 84.80% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7849 | 78.49% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7462 | 74.62% |
| Acute Oral Toxicity (c) | III | 0.5654 | 56.54% |
| Estrogen receptor binding | - | 0.5678 | 56.78% |
| Androgen receptor binding | - | 0.5117 | 51.17% |
| Thyroid receptor binding | + | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.6180 | 61.80% |
| Aromatase binding | - | 0.5533 | 55.33% |
| PPAR gamma | + | 0.8176 | 81.76% |
| Honey bee toxicity | - | 0.9417 | 94.17% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8962 | 89.62% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.20% | 89.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.81% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.60% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.88% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.19% | 94.45% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 85.87% | 85.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.29% | 91.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.20% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.58% | 92.68% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.68% | 97.21% |
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compound!
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| PubChem | 163030641 |
| LOTUS | LTS0003202 |
| wikiData | Q103818186 |