3-methoxy-6,7-dihydro-1H-cyclopenta[b]pyridine-4,5-dione
| Internal ID | 4b3d4366-65db-4855-a720-8a790f665e97 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-methoxy-6,7-dihydro-1H-cyclopenta[b]pyridine-4,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9NO3/c1-13-7-4-10-5-2-3-6(11)8(5)9(7)12/h4H,2-3H2,1H3,(H,10,12) |
| InChI Key | YCHLULLVNDHYMK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H9NO3 |
| Molecular Weight | 179.17 g/mol |
| Exact Mass | 179.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-methoxy-6,7-dihydro-1H-cyclopenta[b]pyridine-4,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-methoxy-67-dihydro-1h-cyclopentabpyridine-45-dione.jpg "2D Structure of 3-methoxy-6,7-dihydro-1H-cyclopenta[b]pyridine-4,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.5207 | 52.07% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7447 | 74.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9595 | 95.95% |
| OATP1B3 inhibitior | + | 0.9636 | 96.36% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7317 | 73.17% |
| BSEP inhibitior | - | 0.8153 | 81.53% |
| P-glycoprotein inhibitior | - | 0.9682 | 96.82% |
| P-glycoprotein substrate | - | 0.9266 | 92.66% |
| CYP3A4 substrate | - | 0.5851 | 58.51% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7740 | 77.40% |
| CYP3A4 inhibition | - | 0.7968 | 79.68% |
| CYP2C9 inhibition | - | 0.9023 | 90.23% |
| CYP2C19 inhibition | - | 0.6803 | 68.03% |
| CYP2D6 inhibition | - | 0.9111 | 91.11% |
| CYP1A2 inhibition | + | 0.8235 | 82.35% |
| CYP2C8 inhibition | - | 0.9403 | 94.03% |
| CYP inhibitory promiscuity | - | 0.7444 | 74.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6356 | 63.56% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.5360 | 53.60% |
| Skin irritation | - | 0.7622 | 76.22% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4670 | 46.70% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8969 | 89.69% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5666 | 56.66% |
| Acute Oral Toxicity (c) | III | 0.6306 | 63.06% |
| Estrogen receptor binding | - | 0.8661 | 86.61% |
| Androgen receptor binding | - | 0.7062 | 70.62% |
| Thyroid receptor binding | - | 0.7820 | 78.20% |
| Glucocorticoid receptor binding | - | 0.8027 | 80.27% |
| Aromatase binding | - | 0.8034 | 80.34% |
| PPAR gamma | - | 0.8478 | 84.78% |
| Honey bee toxicity | - | 0.8898 | 88.98% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.9589 | 95.89% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.35% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.08% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.01% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.85% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 82.75% | 98.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.97% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.41% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53495982 |
| LOTUS | LTS0008183 |
| wikiData | Q105346265 |