1-[5-(hydroxymethyl)-1H-pyrrol-3-yl]ethanone
| Internal ID | 9d0a5059-f2b2-4568-9991-b4232c81ae9b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 1-[5-(hydroxymethyl)-1H-pyrrol-3-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H9NO2/c1-5(10)6-2-7(4-9)8-3-6/h2-3,8-9H,4H2,1H3 |
| InChI Key | NCKWCVAMHULDBD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H9NO2 |
| Molecular Weight | 139.15 g/mol |
| Exact Mass | 139.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-[5-(hydroxymethyl)-1H-pyrrol-3-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-5-hydroxymethyl-1h-pyrrol-3-ylethanone.jpg "2D Structure of 1-[5-(hydroxymethyl)-1H-pyrrol-3-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5071 | 50.71% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5821 | 58.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9335 | 93.35% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9264 | 92.64% |
| P-glycoprotein inhibitior | - | 0.9775 | 97.75% |
| P-glycoprotein substrate | - | 0.9280 | 92.80% |
| CYP3A4 substrate | - | 0.7104 | 71.04% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8554 | 85.54% |
| CYP3A4 inhibition | - | 0.9296 | 92.96% |
| CYP2C9 inhibition | - | 0.8170 | 81.70% |
| CYP2C19 inhibition | - | 0.9223 | 92.23% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.7382 | 73.82% |
| CYP2C8 inhibition | - | 0.9612 | 96.12% |
| CYP inhibitory promiscuity | - | 0.9281 | 92.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6726 | 67.26% |
| Eye corrosion | - | 0.9520 | 95.20% |
| Eye irritation | + | 0.9734 | 97.34% |
| Skin irritation | - | 0.6350 | 63.50% |
| Skin corrosion | - | 0.7884 | 78.84% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6822 | 68.22% |
| Micronuclear | + | 0.6174 | 61.74% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7711 | 77.11% |
| Acute Oral Toxicity (c) | III | 0.5875 | 58.75% |
| Estrogen receptor binding | - | 0.8819 | 88.19% |
| Androgen receptor binding | - | 0.8946 | 89.46% |
| Thyroid receptor binding | - | 0.8545 | 85.45% |
| Glucocorticoid receptor binding | - | 0.8350 | 83.50% |
| Aromatase binding | - | 0.7742 | 77.42% |
| PPAR gamma | - | 0.9388 | 93.88% |
| Honey bee toxicity | - | 0.9757 | 97.57% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.9828 | 98.28% |
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 | 92.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.28% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.02% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.30% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.73% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.37% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12444782 |
| LOTUS | LTS0276200 |
| wikiData | Q75062303 |