1-(2-Hydroxyethyl)pyrrole
| Internal ID | de3ed36a-9da4-4dd4-b234-ffb6cfd34ae4 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles |
| IUPAC Name | 2-pyrrol-1-ylethanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H9NO/c8-6-5-7-3-1-2-4-7/h1-4,8H,5-6H2 |
| InChI Key | ZIOLCZCJJJNOEJ-UHFFFAOYSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C6H9NO |
| Molecular Weight | 111.14 g/mol |
| Exact Mass | 111.068413911 g/mol |
| Topological Polar Surface Area (TPSA) | 25.20 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 6719-02-4 |
| 2-(1H-pyrrol-1-yl)ethanol |
| 2-pyrrol-1-ylethanol |
| 2-(1H-pyrrol-1-yl)ethan-1-ol |
| 2-pyrrol-1-yl-ethanol |
| 2-(1-pyrrolyl)-1-ethanol |
| SCHEMBL467081 |
| 1-(2-hydroxyethyl)-1h-pyrrole |
| DTXSID90450313 |
| MFCD00191451 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | + | 0.8932 | 89.32% |
| Blood Brain Barrier | + | 0.7567 | 75.67% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6205 | 62.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9501 | 95.01% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8888 | 88.88% |
| P-glycoprotein inhibitior | - | 0.9777 | 97.77% |
| P-glycoprotein substrate | - | 0.9749 | 97.49% |
| CYP3A4 substrate | - | 0.7819 | 78.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7786 | 77.86% |
| CYP3A4 inhibition | - | 0.9429 | 94.29% |
| CYP2C9 inhibition | - | 0.8507 | 85.07% |
| CYP2C19 inhibition | - | 0.7867 | 78.67% |
| CYP2D6 inhibition | - | 0.7174 | 71.74% |
| CYP1A2 inhibition | - | 0.7058 | 70.58% |
| CYP2C8 inhibition | - | 0.9914 | 99.14% |
| CYP inhibitory promiscuity | - | 0.7380 | 73.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5162 | 51.62% |
| Eye corrosion | + | 0.7650 | 76.50% |
| Eye irritation | + | 0.8959 | 89.59% |
| Skin irritation | + | 0.6581 | 65.81% |
| Skin corrosion | + | 0.7939 | 79.39% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7119 | 71.19% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6358 | 63.58% |
| skin sensitisation | - | 0.8888 | 88.88% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6806 | 68.06% |
| Acute Oral Toxicity (c) | III | 0.5377 | 53.77% |
| Estrogen receptor binding | - | 0.8510 | 85.10% |
| Androgen receptor binding | - | 0.4875 | 48.75% |
| Thyroid receptor binding | - | 0.8476 | 84.76% |
| Glucocorticoid receptor binding | - | 0.7808 | 78.08% |
| Aromatase binding | - | 0.8068 | 80.68% |
| PPAR gamma | - | 0.7666 | 76.66% |
| Honey bee toxicity | - | 0.9545 | 95.45% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.9950 | 99.50% |
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 | 91.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.62% | 98.95% |
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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| There are no matching plants. |
| PubChem | 10975438 |
| LOTUS | LTS0001635 |
| wikiData | Q82269967 |