7,8-Dibromo-6-(chloromethylidene)-2-methyloct-2-ene
| Internal ID | 27dfef6d-d759-467c-992b-dbb15241cfcb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 7,8-dibromo-6-(chloromethylidene)-2-methyloct-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15Br2Cl/c1-8(2)4-3-5-9(7-13)10(12)6-11/h4,7,10H,3,5-6H2,1-2H3 |
| InChI Key | LNVFGGWIKMGIQK-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 | 5.20 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4688 | 46.88% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8109 | 81.09% |
| P-glycoprotein inhibitior | - | 0.9775 | 97.75% |
| P-glycoprotein substrate | - | 0.9246 | 92.46% |
| CYP3A4 substrate | - | 0.6023 | 60.23% |
| CYP2C9 substrate | - | 0.8202 | 82.02% |
| CYP2D6 substrate | - | 0.7644 | 76.44% |
| CYP3A4 inhibition | - | 0.9616 | 96.16% |
| CYP2C9 inhibition | - | 0.8244 | 82.44% |
| CYP2C19 inhibition | - | 0.7577 | 75.77% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | - | 0.6589 | 65.89% |
| CYP2C8 inhibition | - | 0.9658 | 96.58% |
| CYP inhibitory promiscuity | - | 0.7128 | 71.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5147 | 51.47% |
| Carcinogenicity (trinary) | Non-required | 0.5179 | 51.79% |
| Eye corrosion | + | 0.6910 | 69.10% |
| Eye irritation | - | 0.5699 | 56.99% |
| Skin irritation | + | 0.6664 | 66.64% |
| Skin corrosion | - | 0.5670 | 56.70% |
| Ames mutagenesis | + | 0.7536 | 75.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4277 | 42.77% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8342 | 83.42% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5878 | 58.78% |
| Acute Oral Toxicity (c) | III | 0.6833 | 68.33% |
| Estrogen receptor binding | - | 0.9057 | 90.57% |
| Androgen receptor binding | - | 0.8781 | 87.81% |
| Thyroid receptor binding | - | 0.7861 | 78.61% |
| Glucocorticoid receptor binding | - | 0.5751 | 57.51% |
| Aromatase binding | - | 0.8469 | 84.69% |
| PPAR gamma | - | 0.5767 | 57.67% |
| Honey bee toxicity | - | 0.6891 | 68.91% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.27% | 87.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.19% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.19% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.60% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.34% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051855 |
| LOTUS | LTS0194508 |
| wikiData | Q105154517 |