2-Methoxy-1h-pyrrole
| Internal ID | a0c5d1dc-1064-419f-b1e9-acca81406085 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | 2-methoxy-1H-pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H7NO/c1-7-5-3-2-4-6-5/h2-4,6H,1H3 |
| InChI Key | FYXXJXKLTCPPHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H7NO |
| Molecular Weight | 97.12 g/mol |
| Exact Mass | 97.052763847 g/mol |
| Topological Polar Surface Area (TPSA) | 25.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 71580-13-7 |
| DTXSID50549691 |
| RefChem:87803 |
| DTXCID60500475 |
| methoxypyrrole |
| SCHEMBL389119 |
| SCHEMBL1680364 |
| SCHEMBL2042130 |
| SCHEMBL2042615 |
| SCHEMBL2042753 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7132 | 71.32% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.5443 | 54.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9060 | 90.60% |
| P-glycoprotein inhibitior | - | 0.9915 | 99.15% |
| P-glycoprotein substrate | - | 0.9441 | 94.41% |
| CYP3A4 substrate | - | 0.7090 | 70.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3506 | 35.06% |
| CYP3A4 inhibition | - | 0.9720 | 97.20% |
| CYP2C9 inhibition | - | 0.9096 | 90.96% |
| CYP2C19 inhibition | - | 0.9551 | 95.51% |
| CYP2D6 inhibition | - | 0.8738 | 87.38% |
| CYP1A2 inhibition | - | 0.5398 | 53.98% |
| CYP2C8 inhibition | - | 0.8667 | 86.67% |
| CYP inhibitory promiscuity | - | 0.8802 | 88.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7971 | 79.71% |
| Carcinogenicity (trinary) | Warning | 0.5058 | 50.58% |
| Eye corrosion | - | 0.7225 | 72.25% |
| Eye irritation | + | 0.9958 | 99.58% |
| Skin irritation | - | 0.5829 | 58.29% |
| Skin corrosion | - | 0.8753 | 87.53% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6559 | 65.59% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8734 | 87.34% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6463 | 64.63% |
| Acute Oral Toxicity (c) | III | 0.6802 | 68.02% |
| Estrogen receptor binding | - | 0.9575 | 95.75% |
| Androgen receptor binding | - | 0.9441 | 94.41% |
| Thyroid receptor binding | - | 0.8653 | 86.53% |
| Glucocorticoid receptor binding | - | 0.8529 | 85.29% |
| Aromatase binding | - | 0.9288 | 92.88% |
| PPAR gamma | - | 0.8650 | 86.50% |
| Honey bee toxicity | - | 0.9588 | 95.88% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.9176 | 91.76% |
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 | 90.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.82% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.46% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.35% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.59% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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