2,3,4,6-Tetrabromo-1-methylindole
| Internal ID | ddc27be8-044f-4212-8ca5-f2579e93d508 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles |
| IUPAC Name | 2,3,4,6-tetrabromo-1-methylindole |
| SMILES (Canonical) | CN1C2=C(C(=CC(=C2)Br)Br)C(=C1Br)Br |
| SMILES (Isomeric) | CN1C2=C(C(=CC(=C2)Br)Br)C(=C1Br)Br |
| InChI | InChI=1S/C9H5Br4N/c1-14-6-3-4(10)2-5(11)7(6)8(12)9(14)13/h2-3H,1H3 |
| InChI Key | DOZDSURIWXQFDW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H5Br4N |
| Molecular Weight | 446.76 g/mol |
| Exact Mass | 446.71145 g/mol |
| Topological Polar Surface Area (TPSA) | 4.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.7880 | 78.80% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.7477 | 74.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9467 | 94.67% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7719 | 77.19% |
| P-glycoprotein inhibitior | - | 0.9428 | 94.28% |
| P-glycoprotein substrate | - | 0.8963 | 89.63% |
| CYP3A4 substrate | - | 0.6325 | 63.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7405 | 74.05% |
| CYP3A4 inhibition | - | 0.8018 | 80.18% |
| CYP2C9 inhibition | + | 0.5338 | 53.38% |
| CYP2C19 inhibition | + | 0.6731 | 67.31% |
| CYP2D6 inhibition | - | 0.8533 | 85.33% |
| CYP1A2 inhibition | + | 0.8647 | 86.47% |
| CYP2C8 inhibition | - | 0.9269 | 92.69% |
| CYP inhibitory promiscuity | + | 0.8201 | 82.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8269 | 82.69% |
| Carcinogenicity (trinary) | Non-required | 0.4785 | 47.85% |
| Eye corrosion | - | 0.9293 | 92.93% |
| Eye irritation | + | 0.7736 | 77.36% |
| Skin irritation | - | 0.5672 | 56.72% |
| Skin corrosion | - | 0.8897 | 88.97% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7081 | 70.81% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7695 | 76.95% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5698 | 56.98% |
| Nephrotoxicity | - | 0.7330 | 73.30% |
| Acute Oral Toxicity (c) | III | 0.6001 | 60.01% |
| Estrogen receptor binding | + | 0.6412 | 64.12% |
| Androgen receptor binding | + | 0.5754 | 57.54% |
| Thyroid receptor binding | - | 0.5866 | 58.66% |
| Glucocorticoid receptor binding | + | 0.6102 | 61.02% |
| Aromatase binding | - | 0.7072 | 70.72% |
| PPAR gamma | + | 0.5445 | 54.45% |
| Honey bee toxicity | - | 0.9361 | 93.61% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.8991 | 89.91% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.49% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.18% | 93.40% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.84% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.62% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.08% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.60% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91561578 |
| LOTUS | LTS0058221 |
| wikiData | Q104986340 |