3,5-Dibromo-8-chloro-2,6-dimethyl-1,6-octadiene
| Internal ID | 22293e3a-7612-47dd-b6f4-c6357eacc51a |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | 3,5-dibromo-8-chloro-2,6-dimethylocta-1,6-diene |
| SMILES (Canonical) | CC(=C)C(CC(C(=CCCl)C)Br)Br |
| SMILES (Isomeric) | CC(=C)C(CC(C(=CCCl)C)Br)Br |
| InChI | InChI=1S/C10H15Br2Cl/c1-7(2)9(11)6-10(12)8(3)4-5-13/h4,9-10H,1,5-6H2,2-3H3 |
| InChI Key | YUIHVEKNYFPNLL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15Br2Cl |
| Molecular Weight | 330.49 g/mol |
| Exact Mass | 329.92085 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 3,5-Dibromo-8-chloro-2,6-dimethyl-1,6-octadiene |
| 911810-07-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.5134 | 51.34% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5612 | 56.12% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8809 | 88.09% |
| P-glycoprotein inhibitior | - | 0.9462 | 94.62% |
| P-glycoprotein substrate | - | 0.8804 | 88.04% |
| CYP3A4 substrate | - | 0.5720 | 57.20% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7627 | 76.27% |
| CYP3A4 inhibition | - | 0.8947 | 89.47% |
| CYP2C9 inhibition | - | 0.7581 | 75.81% |
| CYP2C19 inhibition | - | 0.6083 | 60.83% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.7201 | 72.01% |
| CYP2C8 inhibition | - | 0.9306 | 93.06% |
| CYP inhibitory promiscuity | - | 0.7512 | 75.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6836 | 68.36% |
| Carcinogenicity (trinary) | Non-required | 0.5721 | 57.21% |
| Eye corrosion | + | 0.8836 | 88.36% |
| Eye irritation | + | 0.6866 | 68.66% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | + | 0.7378 | 73.78% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6649 | 66.49% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | + | 0.5192 | 51.92% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7216 | 72.16% |
| Acute Oral Toxicity (c) | III | 0.7468 | 74.68% |
| Estrogen receptor binding | - | 0.8434 | 84.34% |
| Androgen receptor binding | - | 0.8759 | 87.59% |
| Thyroid receptor binding | - | 0.7325 | 73.25% |
| Glucocorticoid receptor binding | - | 0.6575 | 65.75% |
| Aromatase binding | - | 0.8259 | 82.59% |
| PPAR gamma | - | 0.6797 | 67.97% |
| Honey bee toxicity | - | 0.6648 | 66.48% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.65% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.03% | 92.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.57% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71439000 |
| LOTUS | LTS0065563 |
| wikiData | Q105362986 |