N-[2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-4-yl]acetamide
| Internal ID | 72a63087-69f8-4ac2-a99b-319e7d26e697 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | N-[2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-4-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H11NO5/c1-4(11)9-5-2-7(6(12)3-10)14-8(5)13/h2,6-7,10,12H,3H2,1H3,(H,9,11) |
| InChI Key | XBJZBELDKOKZKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H11NO5 |
| Molecular Weight | 201.18 g/mol |
| Exact Mass | 201.06372245 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of N-[2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-4-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-12-dihydroxyethyl-5-oxo-2h-furan-4-ylacetamide.jpg "2D Structure of N-[2-(1,2-dihydroxyethyl)-5-oxo-2H-furan-4-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7191 | 71.91% |
| Caco-2 | - | 0.9366 | 93.66% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6667 | 66.67% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein inhibitior | - | 0.9722 | 97.22% |
| P-glycoprotein substrate | - | 0.8576 | 85.76% |
| CYP3A4 substrate | - | 0.5649 | 56.49% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.9855 | 98.55% |
| CYP2C9 inhibition | - | 0.8996 | 89.96% |
| CYP2C19 inhibition | - | 0.9195 | 91.95% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9004 | 90.04% |
| CYP2C8 inhibition | - | 0.9833 | 98.33% |
| CYP inhibitory promiscuity | - | 0.9765 | 97.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6545 | 65.45% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9837 | 98.37% |
| Skin irritation | - | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7920 | 79.20% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.7467 | 74.67% |
| skin sensitisation | - | 0.8807 | 88.07% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6938 | 69.38% |
| Acute Oral Toxicity (c) | III | 0.4914 | 49.14% |
| Estrogen receptor binding | - | 0.8105 | 81.05% |
| Androgen receptor binding | - | 0.8349 | 83.49% |
| Thyroid receptor binding | - | 0.7223 | 72.23% |
| Glucocorticoid receptor binding | - | 0.7884 | 78.84% |
| Aromatase binding | - | 0.9177 | 91.77% |
| PPAR gamma | - | 0.8954 | 89.54% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.7985 | 79.85% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.91% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.23% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.28% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.97% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.32% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.44% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.38% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5231999 |
| LOTUS | LTS0275857 |
| wikiData | Q105324529 |