7-(Bromomethyl)-1,3,4,7,8-pentachloro-3-methyl-1,5-octadiene
| Internal ID | d959beff-c3ee-4c5a-86d0-c85056dc5046 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene |
| SMILES (Canonical) | CC(C=CCl)(C(C=CC(CCl)(CBr)Cl)Cl)Cl |
| SMILES (Isomeric) | CC(/C=C/Cl)(C(/C=C/C(CCl)(CBr)Cl)Cl)Cl |
| InChI | InChI=1S/C10H12BrCl5/c1-9(15,4-5-12)8(14)2-3-10(16,6-11)7-13/h2-5,8H,6-7H2,1H3/b3-2+,5-4+ |
| InChI Key | HCTBSUXDIUTHQM-MQQKCMAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12BrCl5 |
| Molecular Weight | 389.40 g/mol |
| Exact Mass | 387.85355 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 72719-90-5 |
| 7-(Bromomethyl)-1,3,4,7,8-pentachloro-3-methyl-1,5-octadiene |
| (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methyl-octa-1,5-diene |
| CHEMBL1970020 |
| 1,5-Octadiene, 7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methyl- |
| NSC-626778 |
| 8-Bromo-1,3,4,7-tetrachloro-7-(chloromethyl)-3-methyl-1,5-octadiene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | + | 0.7230 | 72.30% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4625 | 46.25% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5661 | 56.61% |
| P-glycoprotein inhibitior | - | 0.9259 | 92.59% |
| P-glycoprotein substrate | - | 0.8390 | 83.90% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8051 | 80.51% |
| CYP3A4 inhibition | - | 0.8659 | 86.59% |
| CYP2C9 inhibition | - | 0.7522 | 75.22% |
| CYP2C19 inhibition | - | 0.6386 | 63.86% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.6664 | 66.64% |
| CYP2C8 inhibition | - | 0.7843 | 78.43% |
| CYP inhibitory promiscuity | - | 0.7293 | 72.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6936 | 69.36% |
| Carcinogenicity (trinary) | Danger | 0.5078 | 50.78% |
| Eye corrosion | + | 0.9367 | 93.67% |
| Eye irritation | - | 0.9345 | 93.45% |
| Skin irritation | + | 0.8065 | 80.65% |
| Skin corrosion | - | 0.5439 | 54.39% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4439 | 44.39% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | + | 0.6037 | 60.37% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7609 | 76.09% |
| Nephrotoxicity | + | 0.7760 | 77.60% |
| Acute Oral Toxicity (c) | III | 0.6649 | 66.49% |
| Estrogen receptor binding | - | 0.4899 | 48.99% |
| Androgen receptor binding | - | 0.8298 | 82.98% |
| Thyroid receptor binding | + | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | + | 0.7712 | 77.12% |
| Aromatase binding | - | 0.5814 | 58.14% |
| PPAR gamma | - | 0.6079 | 60.79% |
| Honey bee toxicity | + | 0.6402 | 64.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8308 | 83.08% |
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 | 93.71% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.33% | 97.23% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.48% | 87.45% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.39% | 86.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.71% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.28% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.60% | 93.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.09% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5387751 |
| LOTUS | LTS0224738 |
| wikiData | Q105025973 |