8-Bromo-6,7-dichloro-3,7-dimethylocta-2,4-dienal
| Internal ID | 8c322852-8ed1-445e-a510-bd25ff9ba289 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals |
| IUPAC Name | 8-bromo-6,7-dichloro-3,7-dimethylocta-2,4-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13BrCl2O/c1-8(5-6-14)3-4-9(12)10(2,13)7-11/h3-6,9H,7H2,1-2H3 |
| InChI Key | SGOCPOPBYBKLBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H13BrCl2O |
| Molecular Weight | 300.02 g/mol |
| Exact Mass | 297.95268 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.8721 | 87.21% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4868 | 48.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6079 | 60.79% |
| P-glycoprotein inhibitior | - | 0.9758 | 97.58% |
| P-glycoprotein substrate | - | 0.8636 | 86.36% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.8394 | 83.94% |
| CYP2C9 inhibition | - | 0.7942 | 79.42% |
| CYP2C19 inhibition | - | 0.6901 | 69.01% |
| CYP2D6 inhibition | - | 0.8909 | 89.09% |
| CYP1A2 inhibition | - | 0.7659 | 76.59% |
| CYP2C8 inhibition | - | 0.9222 | 92.22% |
| CYP inhibitory promiscuity | - | 0.7846 | 78.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6569 | 65.69% |
| Carcinogenicity (trinary) | Non-required | 0.5091 | 50.91% |
| Eye corrosion | + | 0.9525 | 95.25% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | + | 0.7579 | 75.79% |
| Skin corrosion | + | 0.9592 | 95.92% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7349 | 73.49% |
| Micronuclear | - | 0.8026 | 80.26% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.8108 | 81.08% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6128 | 61.28% |
| Acute Oral Toxicity (c) | III | 0.7760 | 77.60% |
| Estrogen receptor binding | - | 0.7636 | 76.36% |
| Androgen receptor binding | - | 0.9266 | 92.66% |
| Thyroid receptor binding | - | 0.5476 | 54.76% |
| Glucocorticoid receptor binding | - | 0.5906 | 59.06% |
| Aromatase binding | - | 0.7369 | 73.69% |
| PPAR gamma | - | 0.7129 | 71.29% |
| Honey bee toxicity | - | 0.6913 | 69.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9287 | 92.87% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.87% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.91% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.69% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.64% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.96% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.42% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.34% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163003344 |
| LOTUS | LTS0247222 |
| wikiData | Q105252471 |