4,5-dibromo-1-methyl-1H-pyrrole-2-carboxylic acid
| Internal ID | ed617db9-0d57-4ce8-b645-ea182a70f070 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives > Pyrrole carboxylic acids > Pyrrole 2-carboxylic acids |
| IUPAC Name | 4,5-dibromo-1-methylpyrrole-2-carboxylic acid |
| SMILES (Canonical) | CN1C(=CC(=C1Br)Br)C(=O)O |
| SMILES (Isomeric) | CN1C(=CC(=C1Br)Br)C(=O)O |
| InChI | InChI=1S/C6H5Br2NO2/c1-9-4(6(10)11)2-3(7)5(9)8/h2H,1H3,(H,10,11) |
| InChI Key | OZAXVWIMCAEERV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H5Br2NO2 |
| Molecular Weight | 282.92 g/mol |
| Exact Mass | 282.86665 g/mol |
| Topological Polar Surface Area (TPSA) | 42.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 66067-06-9 |
| 1H-Pyrrole-2-carboxylic acid, 4,5-dibromo-1-methyl- |
| 4,5-DIBROMO-1-METHYLPYRROLE-2-CARBOXYLIC ACID |
| 1-methyl-4,5-dibromopyrrole-2-carboxylic acid |
| CHEMBL598918 |
| SCHEMBL1518438 |
| DTXSID90512521 |
| Methyl-4,5-dibromocarboxylic acid |
| AKOS026730399 |
| CS-0245430 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | + | 0.8050 | 80.50% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5203 | 52.03% |
| OATP2B1 inhibitior | - | 0.8653 | 86.53% |
| OATP1B1 inhibitior | + | 0.9597 | 95.97% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9093 | 90.93% |
| P-glycoprotein inhibitior | - | 0.9687 | 96.87% |
| P-glycoprotein substrate | - | 0.9815 | 98.15% |
| CYP3A4 substrate | - | 0.7332 | 73.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9218 | 92.18% |
| CYP3A4 inhibition | - | 0.9676 | 96.76% |
| CYP2C9 inhibition | - | 0.8264 | 82.64% |
| CYP2C19 inhibition | - | 0.8985 | 89.85% |
| CYP2D6 inhibition | - | 0.9601 | 96.01% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | - | 0.9899 | 98.99% |
| CYP inhibitory promiscuity | - | 0.8475 | 84.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8273 | 82.73% |
| Carcinogenicity (trinary) | Non-required | 0.4754 | 47.54% |
| Eye corrosion | - | 0.8901 | 89.01% |
| Eye irritation | + | 0.9827 | 98.27% |
| Skin irritation | - | 0.6696 | 66.96% |
| Skin corrosion | - | 0.8618 | 86.18% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8645 | 86.45% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9188 | 91.88% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6140 | 61.40% |
| Acute Oral Toxicity (c) | II | 0.5515 | 55.15% |
| Estrogen receptor binding | - | 0.8003 | 80.03% |
| Androgen receptor binding | - | 0.6667 | 66.67% |
| Thyroid receptor binding | - | 0.7636 | 76.36% |
| Glucocorticoid receptor binding | - | 0.7048 | 70.48% |
| Aromatase binding | - | 0.8154 | 81.54% |
| PPAR gamma | - | 0.7192 | 71.92% |
| Honey bee toxicity | - | 0.9698 | 96.98% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.4802 | 48.02% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.15% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.23% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.74% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.18% | 94.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.71% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12897106 |
| LOTUS | LTS0099573 |
| wikiData | Q82371799 |