Methyl 1H-pyrrole-2-carboxylate
| Internal ID | 5482f47a-e71c-4f94-9af8-d7ebd198476e |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives |
| IUPAC Name | methyl 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1=CC=CN1 |
| SMILES (Isomeric) | COC(=O)C1=CC=CN1 |
| InChI | InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3 |
| InChI Key | VONGYFFEWFJHNP-UHFFFAOYSA-N |
| Popularity | 39 references in papers |
| Molecular Formula | C6H7NO2 |
| Molecular Weight | 125.13 g/mol |
| Exact Mass | 125.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 42.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 1193-62-0 |
| Methyl pyrrole-2-carboxylate |
| Methyl 2-pyrrolecarboxylate |
| Methyl1H-pyrrole-2-carboxylate |
| 1H-pyrrole-2-carboxylic acid, methyl ester |
| MFCD00817048 |
| Pyrrole-2-carboxylic Acid Methyl Ester |
| 3BEG2CK3LU |
| NSC-48131 |
| 1H-Pyrrole-2-carboxylic acid,methyl ester |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6523 | 65.23% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5977 | 59.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9551 | 95.51% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein inhibitior | - | 0.9928 | 99.28% |
| P-glycoprotein substrate | - | 0.9426 | 94.26% |
| CYP3A4 substrate | - | 0.6299 | 62.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8403 | 84.03% |
| CYP3A4 inhibition | - | 0.9649 | 96.49% |
| CYP2C9 inhibition | - | 0.9081 | 90.81% |
| CYP2C19 inhibition | - | 0.8646 | 86.46% |
| CYP2D6 inhibition | - | 0.9723 | 97.23% |
| CYP1A2 inhibition | + | 0.5102 | 51.02% |
| CYP2C8 inhibition | - | 0.8553 | 85.53% |
| CYP inhibitory promiscuity | - | 0.8179 | 81.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7510 | 75.10% |
| Carcinogenicity (trinary) | Non-required | 0.5577 | 55.77% |
| Eye corrosion | - | 0.6900 | 69.00% |
| Eye irritation | + | 0.9943 | 99.43% |
| Skin irritation | + | 0.5485 | 54.85% |
| Skin corrosion | - | 0.7761 | 77.61% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6840 | 68.40% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9301 | 93.01% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4682 | 46.82% |
| Acute Oral Toxicity (c) | II | 0.5286 | 52.86% |
| Estrogen receptor binding | - | 0.9650 | 96.50% |
| Androgen receptor binding | - | 0.9656 | 96.56% |
| Thyroid receptor binding | - | 0.8503 | 85.03% |
| Glucocorticoid receptor binding | - | 0.9143 | 91.43% |
| Aromatase binding | - | 0.8556 | 85.56% |
| PPAR gamma | - | 0.9219 | 92.19% |
| Honey bee toxicity | - | 0.9736 | 97.36% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8757 | 87.57% |
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 | 94.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.73% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.65% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.37% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.31% | 90.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.11% | 81.11% |
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 | 136930 |
| LOTUS | LTS0216061 |
| wikiData | Q27257004 |