(2-methylfuran-3-yl) 1H-pyrrole-2-carboxylate
| Internal ID | 226a70f7-c940-41ec-a471-cb3f0b65dc55 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives |
| IUPAC Name | (2-methylfuran-3-yl) 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | CC1=C(C=CO1)OC(=O)C2=CC=CN2 |
| SMILES (Isomeric) | CC1=C(C=CO1)OC(=O)C2=CC=CN2 |
| InChI | InChI=1S/C10H9NO3/c1-7-9(4-6-13-7)14-10(12)8-3-2-5-11-8/h2-6,11H,1H3 |
| InChI Key | NXHJWJQRFNRDSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9NO3 |
| Molecular Weight | 191.18 g/mol |
| Exact Mass | 191.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 55.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7018 | 70.18% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6762 | 67.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7614 | 76.14% |
| P-glycoprotein inhibitior | - | 0.9588 | 95.88% |
| P-glycoprotein substrate | - | 0.9288 | 92.88% |
| CYP3A4 substrate | - | 0.5419 | 54.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.9010 | 90.10% |
| CYP2C9 inhibition | - | 0.8601 | 86.01% |
| CYP2C19 inhibition | + | 0.5239 | 52.39% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | + | 0.8095 | 80.95% |
| CYP2C8 inhibition | + | 0.4482 | 44.82% |
| CYP inhibitory promiscuity | + | 0.6405 | 64.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8840 | 88.40% |
| Carcinogenicity (trinary) | Non-required | 0.5351 | 53.51% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | + | 0.7942 | 79.42% |
| Skin irritation | - | 0.7892 | 78.92% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5288 | 52.88% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8390 | 83.90% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6614 | 66.14% |
| Acute Oral Toxicity (c) | III | 0.5777 | 57.77% |
| Estrogen receptor binding | - | 0.7373 | 73.73% |
| Androgen receptor binding | - | 0.8394 | 83.94% |
| Thyroid receptor binding | - | 0.7775 | 77.75% |
| Glucocorticoid receptor binding | - | 0.8037 | 80.37% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | - | 0.7124 | 71.24% |
| Honey bee toxicity | - | 0.8866 | 88.66% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6005 | 60.05% |
| Fish aquatic toxicity | - | 0.4669 | 46.69% |
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 | 92.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.70% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.43% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.12% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.68% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.29% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.93% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.38% | 90.00% |
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compound!
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