3-hydroxy-2-methoxy-5-methylpyridin-2(1H)-one
| Internal ID | 4076695b-5399-470d-82f6-9586e765d466 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones |
| IUPAC Name | 4-hydroxy-3-methoxy-6-methyl-1H-pyridin-2-one |
| SMILES (Canonical) | CC1=CC(=C(C(=O)N1)OC)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=O)N1)OC)O |
| InChI | InChI=1S/C7H9NO3/c1-4-3-5(9)6(11-2)7(10)8-4/h3H,1-2H3,(H2,8,9,10) |
| InChI Key | YDQJXKAOKAHMEM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H9NO3 |
| Molecular Weight | 155.15 g/mol |
| Exact Mass | 155.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9372 | 93.72% |
| Caco-2 | + | 0.4944 | 49.44% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7801 | 78.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9501 | 95.01% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8835 | 88.35% |
| P-glycoprotein inhibitior | - | 0.9775 | 97.75% |
| P-glycoprotein substrate | - | 0.9856 | 98.56% |
| CYP3A4 substrate | - | 0.6510 | 65.10% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.9394 | 93.94% |
| CYP2C9 inhibition | - | 0.9703 | 97.03% |
| CYP2C19 inhibition | - | 0.8751 | 87.51% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.6134 | 61.34% |
| CYP2C8 inhibition | - | 0.9416 | 94.16% |
| CYP inhibitory promiscuity | - | 0.8596 | 85.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9151 | 91.51% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | + | 0.9457 | 94.57% |
| Skin irritation | - | 0.8142 | 81.42% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6462 | 64.62% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7191 | 71.91% |
| Acute Oral Toxicity (c) | III | 0.6983 | 69.83% |
| Estrogen receptor binding | - | 0.9402 | 94.02% |
| Androgen receptor binding | - | 0.8780 | 87.80% |
| Thyroid receptor binding | - | 0.6586 | 65.86% |
| Glucocorticoid receptor binding | - | 0.9022 | 90.22% |
| Aromatase binding | - | 0.7962 | 79.62% |
| PPAR gamma | - | 0.9162 | 91.62% |
| Honey bee toxicity | - | 0.9622 | 96.22% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.9520 | 95.20% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.43% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.54% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.37% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.65% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.44% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.57% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.38% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.45% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.29% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.80% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.07% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.96% | 92.68% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.87% | 93.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.28% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102139411 |
| LOTUS | LTS0134072 |
| wikiData | Q75063160 |