2-Propenoic acid, 3-(1H-pyrrol-3-yl)-
| Internal ID | 8fdfe104-9215-44f5-91ac-936c58776de9 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles |
| IUPAC Name | 3-(1H-pyrrol-3-yl)prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10) |
| InChI Key | GDACOBAFWPGBOL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H7NO2 |
| Molecular Weight | 137.14 g/mol |
| Exact Mass | 137.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 856597-79-0 |
| 3-(1H-Pyrrol-3-yl)-2-propenoic acid |
| SCHEMBL2211039 |
| DTXSID10342963 |
| KDA31057 |
| AKOS017407922 |
| DB-182449 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.9011 | 90.11% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4614 | 46.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9679 | 96.79% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8743 | 87.43% |
| P-glycoprotein inhibitior | - | 0.9909 | 99.09% |
| P-glycoprotein substrate | - | 0.9710 | 97.10% |
| CYP3A4 substrate | - | 0.7404 | 74.04% |
| CYP2C9 substrate | - | 0.6050 | 60.50% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.8943 | 89.43% |
| CYP2C9 inhibition | - | 0.7449 | 74.49% |
| CYP2C19 inhibition | - | 0.8655 | 86.55% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.8105 | 81.05% |
| CYP2C8 inhibition | - | 0.9266 | 92.66% |
| CYP inhibitory promiscuity | - | 0.8875 | 88.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7128 | 71.28% |
| Carcinogenicity (trinary) | Non-required | 0.5544 | 55.44% |
| Eye corrosion | - | 0.5741 | 57.41% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.7810 | 78.10% |
| Skin corrosion | - | 0.5653 | 56.53% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8438 | 84.38% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7647 | 76.47% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6907 | 69.07% |
| Acute Oral Toxicity (c) | III | 0.3831 | 38.31% |
| Estrogen receptor binding | - | 0.8141 | 81.41% |
| Androgen receptor binding | - | 0.7938 | 79.38% |
| Thyroid receptor binding | - | 0.8362 | 83.62% |
| Glucocorticoid receptor binding | - | 0.7947 | 79.47% |
| Aromatase binding | - | 0.7692 | 76.92% |
| PPAR gamma | - | 0.6885 | 68.85% |
| Honey bee toxicity | - | 0.9778 | 97.78% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.5854 | 58.54% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.17% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.78% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.44% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 586239 |
| LOTUS | LTS0039187 |
| wikiData | Q82114020 |