5-(1-hydroxybutyl)-6-(hydroxymethyl)-1H-pyridin-2-one
| Internal ID | caff3a06-31f7-4364-b13c-19a757bd170b |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydroxypyridines |
| IUPAC Name | 5-(1-hydroxybutyl)-6-(hydroxymethyl)-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15NO3/c1-2-3-9(13)7-4-5-10(14)11-8(7)6-12/h4-5,9,12-13H,2-3,6H2,1H3,(H,11,14) |
| InChI Key | FNQPTDUMOGZQBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15NO3 |
| Molecular Weight | 197.23 g/mol |
| Exact Mass | 197.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | - | 0.6228 | 62.28% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8917 | 89.17% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9377 | 93.77% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8935 | 89.35% |
| P-glycoprotein inhibitior | - | 0.9812 | 98.12% |
| P-glycoprotein substrate | - | 0.8597 | 85.97% |
| CYP3A4 substrate | - | 0.6233 | 62.33% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.8666 | 86.66% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.7344 | 73.44% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | - | 0.6400 | 64.00% |
| CYP2C8 inhibition | - | 0.9810 | 98.10% |
| CYP inhibitory promiscuity | - | 0.8912 | 89.12% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7359 | 73.59% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.6535 | 65.35% |
| Skin irritation | - | 0.7958 | 79.58% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5573 | 55.73% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5779 | 57.79% |
| skin sensitisation | - | 0.8095 | 80.95% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6605 | 66.05% |
| Acute Oral Toxicity (c) | III | 0.7293 | 72.93% |
| Estrogen receptor binding | - | 0.7227 | 72.27% |
| Androgen receptor binding | - | 0.8855 | 88.55% |
| Thyroid receptor binding | - | 0.7216 | 72.16% |
| Glucocorticoid receptor binding | + | 0.6272 | 62.72% |
| Aromatase binding | - | 0.7890 | 78.90% |
| PPAR gamma | - | 0.6499 | 64.99% |
| Honey bee toxicity | - | 0.9722 | 97.22% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.8941 | 89.41% |
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 | 98.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.52% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.21% | 98.59% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.43% | 89.63% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 82.39% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.06% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.55% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.21% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.07% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162989868 |
| LOTUS | LTS0044737 |
| wikiData | Q104166571 |