3,4-Dibromo-1-iodobut-3-en-2-one
| Internal ID | 7abbb990-2921-4e09-910a-a070bf57e5eb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 3,4-dibromo-1-iodobut-3-en-2-one |
| SMILES (Canonical) | C(C(=O)C(=CBr)Br)I |
| SMILES (Isomeric) | C(C(=O)C(=CBr)Br)I |
| InChI | InChI=1S/C4H3Br2IO/c5-1-3(6)4(8)2-7/h1H,2H2 |
| InChI Key | KYMVYIJRYRKXIH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H3Br2IO |
| Molecular Weight | 353.78 g/mol |
| Exact Mass | 353.75749 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.8992 | 89.92% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6600 | 66.00% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8825 | 88.25% |
| P-glycoprotein inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein substrate | - | 0.9909 | 99.09% |
| CYP3A4 substrate | - | 0.7506 | 75.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8325 | 83.25% |
| CYP3A4 inhibition | - | 0.8912 | 89.12% |
| CYP2C9 inhibition | - | 0.8046 | 80.46% |
| CYP2C19 inhibition | - | 0.6788 | 67.88% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | + | 0.5881 | 58.81% |
| CYP2C8 inhibition | - | 0.9568 | 95.68% |
| CYP inhibitory promiscuity | - | 0.6667 | 66.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6759 | 67.59% |
| Carcinogenicity (trinary) | Non-required | 0.5654 | 56.54% |
| Eye corrosion | + | 0.9806 | 98.06% |
| Eye irritation | + | 0.9693 | 96.93% |
| Skin irritation | + | 0.8307 | 83.07% |
| Skin corrosion | + | 0.9620 | 96.20% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7428 | 74.28% |
| Micronuclear | - | 0.7326 | 73.26% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.5846 | 58.46% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5469 | 54.69% |
| Acute Oral Toxicity (c) | II | 0.5504 | 55.04% |
| Estrogen receptor binding | - | 0.9447 | 94.47% |
| Androgen receptor binding | - | 0.9609 | 96.09% |
| Thyroid receptor binding | - | 0.8578 | 85.78% |
| Glucocorticoid receptor binding | - | 0.8810 | 88.10% |
| Aromatase binding | - | 0.8230 | 82.30% |
| PPAR gamma | - | 0.7458 | 74.58% |
| Honey bee toxicity | - | 0.8168 | 81.68% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.4898 | 48.98% |
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 | 84.32% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.20% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162849578 |
| LOTUS | LTS0104001 |
| wikiData | Q105147797 |