1-(2-(Furan-2-yl)-2-oxoethyl)pyrrolidin-2-one
| Internal ID | d49cc531-c429-4706-b002-38f9c9398515 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 1-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11NO3/c12-8(9-3-2-6-14-9)7-11-5-1-4-10(11)13/h2-3,6H,1,4-5,7H2 |
| InChI Key | UICNWMCGFJXCHN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11NO3 |
| Molecular Weight | 193.20 g/mol |
| Exact Mass | 193.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 50.50 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 1-(2-(furan-2-yl)-2-oxoethyl)pyrrolidin-2-one |
| RefChem:74049 |
| CHEBI:209886 |
| AKOS011294117 |
| 1-[2-(uran-2-yl)-2-oxoethyl]pyrrolidin-2-one |
| 1-[2-(furan-2-yl)-2-oxoethyl] pyrrolidin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9587 | 95.87% |
| Caco-2 | + | 0.8842 | 88.42% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7361 | 73.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9397 | 93.97% |
| P-glycoprotein inhibitior | - | 0.9865 | 98.65% |
| P-glycoprotein substrate | - | 0.9383 | 93.83% |
| CYP3A4 substrate | - | 0.5516 | 55.16% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8232 | 82.32% |
| CYP3A4 inhibition | - | 0.9598 | 95.98% |
| CYP2C9 inhibition | - | 0.5322 | 53.22% |
| CYP2C19 inhibition | + | 0.7856 | 78.56% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.6930 | 69.30% |
| CYP2C8 inhibition | - | 0.9457 | 94.57% |
| CYP inhibitory promiscuity | - | 0.8618 | 86.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5005 | 50.05% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.5425 | 54.25% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.8530 | 85.30% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5137 | 51.37% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4917 | 49.17% |
| Acute Oral Toxicity (c) | III | 0.5668 | 56.68% |
| Estrogen receptor binding | - | 0.8971 | 89.71% |
| Androgen receptor binding | - | 0.8162 | 81.62% |
| Thyroid receptor binding | - | 0.8696 | 86.96% |
| Glucocorticoid receptor binding | - | 0.7492 | 74.92% |
| Aromatase binding | - | 0.5734 | 57.34% |
| PPAR gamma | - | 0.5061 | 50.61% |
| Honey bee toxicity | - | 0.9722 | 97.22% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.8934 | 89.34% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.02% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.54% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.08% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.06% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.28% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 62018463 |
| LOTUS | LTS0031414 |
| wikiData | Q104198233 |