2,3,5,7-Tetrabromobenzofuro[3,2-B]Pyrrole
| Internal ID | 919996eb-4734-45ad-9274-6ed1ef2b8b5d |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 2,3,5,7-tetrabromo-1H-[1]benzofuro[3,2-b]pyrrole |
| SMILES (Canonical) | C1=C(C=C(C2=C1C3=C(O2)C(=C(N3)Br)Br)Br)Br |
| SMILES (Isomeric) | C1=C(C=C(C2=C1C3=C(O2)C(=C(N3)Br)Br)Br)Br |
| InChI | InChI=1S/C10H3Br4NO/c11-3-1-4-7-9(6(13)10(14)15-7)16-8(4)5(12)2-3/h1-2,15H |
| InChI Key | ICCCQEGUOIWMQK-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H3Br4NO |
| Molecular Weight | 472.75 g/mol |
| Exact Mass | 472.69072 g/mol |
| Topological Polar Surface Area (TPSA) | 28.90 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 2,3,5,7-tetrabromobenzofuro(3,2-b)pyrrole |
| RefChem:908567 |
| 2,3,5,7-tetrabromo-1H-(1)benzofuro(3,2-b)pyrrole |
| 2,3,5,7-Tetrabromo-1H-benzofuro[3,2-b]pyrrole |
| CHEMBL1641934 |
| SCHEMBL17866800 |
| CHEBI:70617 |
| Q27138950 |
![2D Structure of 2,3,5,7-Tetrabromobenzofuro[3,2-B]Pyrrole](https://plantaedb.com/storage/docs/compounds/2023/11/2357-tetrabromobenzofuro32-bpyrrole.jpg "2D Structure of 2,3,5,7-Tetrabromobenzofuro[3,2-B]Pyrrole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6097 | 60.97% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5398 | 53.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5296 | 52.96% |
| P-glycoprotein inhibitior | - | 0.9371 | 93.71% |
| P-glycoprotein substrate | - | 0.8986 | 89.86% |
| CYP3A4 substrate | - | 0.5880 | 58.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7068 | 70.68% |
| CYP3A4 inhibition | - | 0.7593 | 75.93% |
| CYP2C9 inhibition | - | 0.7122 | 71.22% |
| CYP2C19 inhibition | + | 0.7240 | 72.40% |
| CYP2D6 inhibition | - | 0.8431 | 84.31% |
| CYP1A2 inhibition | + | 0.9546 | 95.46% |
| CYP2C8 inhibition | - | 0.7358 | 73.58% |
| CYP inhibitory promiscuity | + | 0.7351 | 73.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7252 | 72.52% |
| Carcinogenicity (trinary) | Non-required | 0.6023 | 60.23% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | + | 0.7970 | 79.70% |
| Skin irritation | - | 0.6112 | 61.12% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5356 | 53.56% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.6947 | 69.47% |
| Nephrotoxicity | - | 0.7856 | 78.56% |
| Acute Oral Toxicity (c) | III | 0.6441 | 64.41% |
| Estrogen receptor binding | + | 0.5795 | 57.95% |
| Androgen receptor binding | + | 0.6955 | 69.55% |
| Thyroid receptor binding | + | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | + | 0.8890 | 88.90% |
| Aromatase binding | + | 0.6507 | 65.07% |
| PPAR gamma | + | 0.8187 | 81.87% |
| Honey bee toxicity | - | 0.8528 | 85.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.3938 | 39.38% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.73% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 89.77% | 93.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.33% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.00% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.98% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.61% | 94.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 81.55% | 96.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.36% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 50899958 |
| LOTUS | LTS0117104 |
| wikiData | Q27138950 |