5-(1-hydroxybutyl)-6-methyl-1H-pyridin-2-one
| Internal ID | 3cbb05f4-fe5b-4d67-aa5b-4c385b0d586d |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines |
| IUPAC Name | 5-(1-hydroxybutyl)-6-methyl-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15NO2/c1-3-4-9(12)8-5-6-10(13)11-7(8)2/h5-6,9,12H,3-4H2,1-2H3,(H,11,13) |
| InChI Key | KXOMTJKMEGIGSP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15NO2 |
| Molecular Weight | 181.23 g/mol |
| Exact Mass | 181.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8347 | 83.47% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9443 | 94.43% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8535 | 85.35% |
| P-glycoprotein inhibitior | - | 0.9779 | 97.79% |
| P-glycoprotein substrate | - | 0.8686 | 86.86% |
| CYP3A4 substrate | - | 0.6348 | 63.48% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8892 | 88.92% |
| CYP2C9 inhibition | - | 0.7370 | 73.70% |
| CYP2C19 inhibition | - | 0.7472 | 74.72% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | + | 0.6738 | 67.38% |
| CYP2C8 inhibition | - | 0.9797 | 97.97% |
| CYP inhibitory promiscuity | - | 0.7316 | 73.16% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.6928 | 69.28% |
| Skin irritation | - | 0.7772 | 77.72% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5449 | 54.49% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5448 | 54.48% |
| skin sensitisation | - | 0.7322 | 73.22% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6210 | 62.10% |
| Acute Oral Toxicity (c) | III | 0.6972 | 69.72% |
| Estrogen receptor binding | - | 0.7729 | 77.29% |
| Androgen receptor binding | - | 0.8348 | 83.48% |
| Thyroid receptor binding | - | 0.7720 | 77.20% |
| Glucocorticoid receptor binding | - | 0.7065 | 70.65% |
| Aromatase binding | - | 0.8798 | 87.98% |
| PPAR gamma | - | 0.8620 | 86.20% |
| Honey bee toxicity | - | 0.9857 | 98.57% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8659 | 86.59% |
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 | 97.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.13% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.03% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.68% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.20% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.98% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.35% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.31% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 133622991 |
| LOTUS | LTS0147653 |
| wikiData | Q104170682 |