4-bromo-1-methyl-1H-pyrrole-2-carboxylic acid
| Internal ID | f3c9bc7c-db7e-4c2d-9ce6-eae1d21c8e86 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives > Pyrrole carboxylic acids > Pyrrole 2-carboxylic acids |
| IUPAC Name | 4-bromo-1-methylpyrrole-2-carboxylic acid |
| SMILES (Canonical) | CN1C=C(C=C1C(=O)O)Br |
| SMILES (Isomeric) | CN1C=C(C=C1C(=O)O)Br |
| InChI | InChI=1S/C6H6BrNO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10) |
| InChI Key | NSZDZQRYBIAVQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H6BrNO2 |
| Molecular Weight | 204.02 g/mol |
| Exact Mass | 202.95819 g/mol |
| Topological Polar Surface Area (TPSA) | 42.20 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 875160-43-3 |
| 4-bromo-1-methylpyrrole-2-carboxylic acid |
| 4-Bromo-1-methyl-2-pyrrolecarboxylic Acid |
| MFCD07838483 |
| SCHEMBL1529508 |
| AMY9294 |
| DTXSID20429254 |
| NSZDZQRYBIAVQM-UHFFFAOYSA-N |
| AKOS005069525 |
| CS-W003443 |
| 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 | + | 0.8760 | 87.60% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5203 | 52.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9554 | 95.54% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9307 | 93.07% |
| P-glycoprotein inhibitior | - | 0.9788 | 97.88% |
| P-glycoprotein substrate | - | 0.9714 | 97.14% |
| CYP3A4 substrate | - | 0.7797 | 77.97% |
| 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 | - | 0.9930 | 99.30% |
| 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 | + | 0.9767 | 97.67% |
| Skin irritation | - | 0.6696 | 66.96% |
| Skin corrosion | - | 0.8618 | 86.18% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8648 | 86.48% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | - | 0.9188 | 91.88% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6527 | 65.27% |
| Acute Oral Toxicity (c) | II | 0.5515 | 55.15% |
| Estrogen receptor binding | - | 0.9211 | 92.11% |
| Androgen receptor binding | - | 0.5874 | 58.74% |
| Thyroid receptor binding | - | 0.8645 | 86.45% |
| Glucocorticoid receptor binding | - | 0.8901 | 89.01% |
| Aromatase binding | - | 0.8741 | 87.41% |
| PPAR gamma | - | 0.8261 | 82.61% |
| Honey bee toxicity | - | 0.9802 | 98.02% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 90.27% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.50% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.64% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.26% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.14% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 8893259 |
| LOTUS | LTS0188965 |
| wikiData | Q82242242 |