2H-Pyrrol-2-one, 1-acetyl-1,5-dihydro-4-methoxy-(9CI)
| Internal ID | 44d07f0f-2b7e-4c03-ba42-a0b5d66327f0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides |
| IUPAC Name | 1-acetyl-3-methoxy-2H-pyrrol-5-one |
| SMILES (Canonical) | CC(=O)N1CC(=CC1=O)OC |
| SMILES (Isomeric) | CC(=O)N1CC(=CC1=O)OC |
| InChI | InChI=1S/C7H9NO3/c1-5(9)8-4-6(11-2)3-7(8)10/h3H,4H2,1-2H3 |
| InChI Key | DSKQQFYTVZYDFQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H9NO3 |
| Molecular Weight | 155.15 g/mol |
| Exact Mass | 155.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 46.60 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEMBL2147273 |
| 2H-Pyrrol-2-one, 1-acetyl-1,5-dihydro-4-methoxy- (9CI) |
| 2H-Pyrrol-2-one,1-acetyl-1,5-dihydro-4-methoxy-(9ci) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.7593 | 75.93% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7750 | 77.50% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8893 | 88.93% |
| P-glycoprotein inhibitior | - | 0.9831 | 98.31% |
| P-glycoprotein substrate | - | 0.9221 | 92.21% |
| CYP3A4 substrate | - | 0.6042 | 60.42% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.9020 | 90.20% |
| CYP3A4 inhibition | - | 0.9766 | 97.66% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.6330 | 63.30% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.5752 | 57.52% |
| CYP2C8 inhibition | - | 0.9874 | 98.74% |
| CYP inhibitory promiscuity | - | 0.9069 | 90.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5393 | 53.93% |
| Eye corrosion | - | 0.9368 | 93.68% |
| Eye irritation | + | 0.9256 | 92.56% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7169 | 71.69% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5176 | 51.76% |
| skin sensitisation | - | 0.8959 | 89.59% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5363 | 53.63% |
| Acute Oral Toxicity (c) | III | 0.5014 | 50.14% |
| Estrogen receptor binding | - | 0.9658 | 96.58% |
| Androgen receptor binding | - | 0.5546 | 55.46% |
| Thyroid receptor binding | - | 0.7964 | 79.64% |
| Glucocorticoid receptor binding | - | 0.8421 | 84.21% |
| Aromatase binding | - | 0.8944 | 89.44% |
| PPAR gamma | - | 0.8633 | 86.33% |
| Honey bee toxicity | - | 0.9559 | 95.59% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.7604 | 76.04% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.11% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.54% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.36% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45086027 |
| LOTUS | LTS0275901 |
| wikiData | Q104987881 |