4-Ethylpyrrole-2-carboxaldehyde
| Internal ID | d41811e1-cc15-404a-84f4-2f5ee310072a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 4-ethyl-1H-pyrrole-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H9NO/c1-2-6-3-7(5-9)8-4-6/h3-5,8H,2H2,1H3 |
| InChI Key | MDFRGUIAJMMLHO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H9NO |
| Molecular Weight | 123.15 g/mol |
| Exact Mass | 123.068413911 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 4-Ethylpyrrole-2-carboxaldehyde |
| RefChem:98920 |
| 187842-17-7 |
| 2-formyl-4-ethylpyrrole |
| CHEMBL537931 |
| SCHEMBL4043164 |
| CHEBI:199887 |
| MDFRGUIAJMMLHO-UHFFFAOYSA-N |
| AKOS006358029 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7790 | 77.90% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4338 | 43.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8556 | 85.56% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8519 | 85.19% |
| P-glycoprotein inhibitior | - | 0.9870 | 98.70% |
| P-glycoprotein substrate | - | 0.9348 | 93.48% |
| CYP3A4 substrate | - | 0.6900 | 69.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7474 | 74.74% |
| CYP3A4 inhibition | - | 0.9562 | 95.62% |
| CYP2C9 inhibition | - | 0.7873 | 78.73% |
| CYP2C19 inhibition | - | 0.6697 | 66.97% |
| CYP2D6 inhibition | - | 0.8390 | 83.90% |
| CYP1A2 inhibition | + | 0.5774 | 57.74% |
| CYP2C8 inhibition | - | 0.9319 | 93.19% |
| CYP inhibitory promiscuity | - | 0.5552 | 55.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5464 | 54.64% |
| Eye corrosion | - | 0.6629 | 66.29% |
| Eye irritation | + | 0.9935 | 99.35% |
| Skin irritation | + | 0.5824 | 58.24% |
| Skin corrosion | - | 0.5179 | 51.79% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5582 | 55.82% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7364 | 73.64% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6107 | 61.07% |
| Acute Oral Toxicity (c) | III | 0.8023 | 80.23% |
| Estrogen receptor binding | - | 0.9266 | 92.66% |
| Androgen receptor binding | - | 0.8819 | 88.19% |
| Thyroid receptor binding | - | 0.8251 | 82.51% |
| Glucocorticoid receptor binding | - | 0.9079 | 90.79% |
| Aromatase binding | - | 0.8119 | 81.19% |
| PPAR gamma | - | 0.9185 | 91.85% |
| Honey bee toxicity | - | 0.9154 | 91.54% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.8143 | 81.43% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.84% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.61% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15260370 |
| LOTUS | LTS0105523 |
| wikiData | Q75068226 |