1,1-Dibromo-2-iodooct-1-en-3-one
| Internal ID | 083fc068-4f97-41e2-b4e4-0824df4c4f58 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 1,1-dibromo-2-iodooct-1-en-3-one |
| SMILES (Canonical) | CCCCCC(=O)C(=C(Br)Br)I |
| SMILES (Isomeric) | CCCCCC(=O)C(=C(Br)Br)I |
| InChI | InChI=1S/C8H11Br2IO/c1-2-3-4-5-6(12)7(11)8(9)10/h2-5H2,1H3 |
| InChI Key | LCQSNYOUABJWLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H11Br2IO |
| Molecular Weight | 409.88 g/mol |
| Exact Mass | 409.82009 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.9072 | 90.72% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3654 | 36.54% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8348 | 83.48% |
| P-glycoprotein inhibitior | - | 0.9727 | 97.27% |
| P-glycoprotein substrate | - | 0.9198 | 91.98% |
| CYP3A4 substrate | - | 0.6491 | 64.91% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8225 | 82.25% |
| CYP3A4 inhibition | - | 0.8844 | 88.44% |
| CYP2C9 inhibition | - | 0.8229 | 82.29% |
| CYP2C19 inhibition | - | 0.8007 | 80.07% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | + | 0.7169 | 71.69% |
| CYP2C8 inhibition | - | 0.9083 | 90.83% |
| CYP inhibitory promiscuity | - | 0.6010 | 60.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5543 | 55.43% |
| Carcinogenicity (trinary) | Non-required | 0.5936 | 59.36% |
| Eye corrosion | + | 0.6187 | 61.87% |
| Eye irritation | + | 0.9688 | 96.88% |
| Skin irritation | + | 0.6392 | 63.92% |
| Skin corrosion | - | 0.6086 | 60.86% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7254 | 72.54% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5667 | 56.67% |
| skin sensitisation | + | 0.7766 | 77.66% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.6478 | 64.78% |
| Acute Oral Toxicity (c) | III | 0.6082 | 60.82% |
| Estrogen receptor binding | - | 0.8697 | 86.97% |
| Androgen receptor binding | - | 0.7673 | 76.73% |
| Thyroid receptor binding | - | 0.7665 | 76.65% |
| Glucocorticoid receptor binding | - | 0.6664 | 66.64% |
| Aromatase binding | - | 0.8967 | 89.67% |
| PPAR gamma | - | 0.6842 | 68.42% |
| Honey bee toxicity | - | 0.9897 | 98.97% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6946 | 69.46% |
| Fish aquatic toxicity | + | 0.9540 | 95.40% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.46% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.45% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.75% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.70% | 95.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.69% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.79% | 97.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.49% | 91.24% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.87% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.25% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.05% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23426910 |
| LOTUS | LTS0091740 |
| wikiData | Q105149950 |