1-Methoxypyrrole-2-carboxamide
| Internal ID | a22cf283-c7d3-4dbe-b844-80020a703d09 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 1-methoxypyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H8N2O2/c1-10-8-4-2-3-5(8)6(7)9/h2-4H,1H3,(H2,7,9) |
| InChI Key | KRVPVDQFASDSBF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C6H8N2O2 |
| Molecular Weight | 140.14 g/mol |
| Exact Mass | 140.058577502 g/mol |
| Topological Polar Surface Area (TPSA) | 57.30 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SCHEMBL23780597 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.9299 | 92.99% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6342 | 63.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9629 | 96.29% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9487 | 94.87% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.9413 | 94.13% |
| CYP3A4 substrate | - | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | - | 0.8662 | 86.62% |
| CYP2C19 inhibition | - | 0.7979 | 79.79% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | + | 0.5155 | 51.55% |
| CYP2C8 inhibition | - | 0.9421 | 94.21% |
| CYP inhibitory promiscuity | - | 0.8852 | 88.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8340 | 83.40% |
| Carcinogenicity (trinary) | Non-required | 0.4604 | 46.04% |
| Eye corrosion | - | 0.9646 | 96.46% |
| Eye irritation | + | 0.9535 | 95.35% |
| Skin irritation | - | 0.7958 | 79.58% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7937 | 79.37% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5870 | 58.70% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5323 | 53.23% |
| Nephrotoxicity | - | 0.5561 | 55.61% |
| Acute Oral Toxicity (c) | III | 0.5870 | 58.70% |
| Estrogen receptor binding | - | 0.8933 | 89.33% |
| Androgen receptor binding | - | 0.7585 | 75.85% |
| Thyroid receptor binding | - | 0.8678 | 86.78% |
| Glucocorticoid receptor binding | - | 0.8925 | 89.25% |
| Aromatase binding | - | 0.8507 | 85.07% |
| PPAR gamma | - | 0.9184 | 91.84% |
| Honey bee toxicity | - | 0.9675 | 96.75% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.8171 | 81.71% |
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 | 97.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.58% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.89% | 86.33% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.57% | 94.05% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.69% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.43% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132505930 |
| LOTUS | LTS0180627 |
| wikiData | Q105145264 |