7-Bromo-3-(bromomethyl)-2,3,6-trichloro-7-methyloct-1-ene
| Internal ID | 0f682622-e09d-4c4a-9b4d-f19626ef6680 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | 7-bromo-3-(bromomethyl)-2,3,6-trichloro-7-methyloct-1-ene |
| SMILES (Canonical) | CC(C)(C(CCC(CBr)(C(=C)Cl)Cl)Cl)Br |
| SMILES (Isomeric) | CC(C)(C(CCC(CBr)(C(=C)Cl)Cl)Cl)Br |
| InChI | InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(14)9(2,3)12/h8H,1,4-6H2,2-3H3 |
| InChI Key | ZFHCZRDDIPJYNW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15Br2Cl3 |
| Molecular Weight | 401.40 g/mol |
| Exact Mass | 399.85856 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.7049 | 70.49% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5633 | 56.33% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6556 | 65.56% |
| P-glycoprotein inhibitior | - | 0.9454 | 94.54% |
| P-glycoprotein substrate | - | 0.8228 | 82.28% |
| CYP3A4 substrate | - | 0.5261 | 52.61% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7701 | 77.01% |
| CYP3A4 inhibition | - | 0.9010 | 90.10% |
| CYP2C9 inhibition | - | 0.8120 | 81.20% |
| CYP2C19 inhibition | - | 0.7252 | 72.52% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | - | 0.6710 | 67.10% |
| CYP2C8 inhibition | - | 0.9370 | 93.70% |
| CYP inhibitory promiscuity | - | 0.7739 | 77.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5253 | 52.53% |
| Carcinogenicity (trinary) | Non-required | 0.5291 | 52.91% |
| Eye corrosion | + | 0.6597 | 65.97% |
| Eye irritation | - | 0.8810 | 88.10% |
| Skin irritation | + | 0.6304 | 63.04% |
| Skin corrosion | - | 0.7785 | 77.85% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3860 | 38.60% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.7817 | 78.17% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7289 | 72.89% |
| Nephrotoxicity | + | 0.5207 | 52.07% |
| Acute Oral Toxicity (c) | III | 0.7134 | 71.34% |
| Estrogen receptor binding | - | 0.7567 | 75.67% |
| Androgen receptor binding | - | 0.8678 | 86.78% |
| Thyroid receptor binding | - | 0.5339 | 53.39% |
| Glucocorticoid receptor binding | + | 0.6750 | 67.50% |
| Aromatase binding | - | 0.7138 | 71.38% |
| PPAR gamma | + | 0.5857 | 58.57% |
| Honey bee toxicity | - | 0.7728 | 77.28% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.37% | 97.25% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.72% | 97.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.51% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.32% | 85.94% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.08% | 89.34% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.46% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.78% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.35% | 93.56% |
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 | 3766 |
| LOTUS | LTS0082235 |
| wikiData | Q105374154 |