Jiangrine E
| Internal ID | ba70f54f-b314-4680-bfe7-df6d374c49d9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | N-[5-(2-formylpyrrol-1-yl)pentyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18N2O2/c1-11(16)13-7-3-2-4-8-14-9-5-6-12(14)10-15/h5-6,9-10H,2-4,7-8H2,1H3,(H,13,16) |
| InChI Key | CLLYRLUARGJELS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18N2O2 |
| Molecular Weight | 222.28 g/mol |
| Exact Mass | 222.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 51.10 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| N-(5-(2-formylpyrrol-1-yl)pentyl)acetamide |
| N-[5-(2-formylpyrrol-1-yl)pentyl]acetamide |
| N-(5-(2-Formyl-1H-pyrrol-1-yl)pentyl)ethanimidate |
| N-[5-(2-Formyl-1H-pyrrol-1-yl)pentyl]ethanimidate |
| RefChem:150487 |
| CHEMBL3357677 |
| CHEBI:215656 |
| N-[5-(2-ormylpyrrol-1-yl)pentyl]acetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.8147 | 81.47% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4735 | 47.35% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8885 | 88.85% |
| P-glycoprotein inhibitior | - | 0.9606 | 96.06% |
| P-glycoprotein substrate | + | 0.6285 | 62.85% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.6913 | 69.13% |
| CYP2C9 inhibition | - | 0.8453 | 84.53% |
| CYP2C19 inhibition | + | 0.6264 | 62.64% |
| CYP2D6 inhibition | - | 0.8614 | 86.14% |
| CYP1A2 inhibition | - | 0.6322 | 63.22% |
| CYP2C8 inhibition | - | 0.9421 | 94.21% |
| CYP inhibitory promiscuity | - | 0.5387 | 53.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6784 | 67.84% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | - | 0.7364 | 73.64% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.8715 | 87.15% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6639 | 66.39% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.9285 | 92.85% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8022 | 80.22% |
| Acute Oral Toxicity (c) | III | 0.6802 | 68.02% |
| Estrogen receptor binding | - | 0.6675 | 66.75% |
| Androgen receptor binding | + | 0.5472 | 54.72% |
| Thyroid receptor binding | - | 0.5082 | 50.82% |
| Glucocorticoid receptor binding | - | 0.6174 | 61.74% |
| Aromatase binding | - | 0.7195 | 71.95% |
| PPAR gamma | - | 0.5940 | 59.40% |
| Honey bee toxicity | - | 0.9769 | 97.69% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5338 | 53.38% |
| Fish aquatic toxicity | - | 0.4805 | 48.05% |
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 | 98.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.80% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.35% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.21% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.11% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 82.11% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.79% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.19% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 118722356 |
| LOTUS | LTS0020496 |
| wikiData | Q103817842 |