6-Bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene
| Internal ID | e6658e09-cfbe-492e-a11b-1b4b91950ad3 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | 6-bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(12)9(2,3)14/h8H,1,4-6H2,2-3H3 |
| InChI Key | OVLCIYBVQSJPKK-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 |
| 6-bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene |
| NSC662825 |
| HALOMON (RACEMIC) |
| Neuro_000386 |
| (+)-6-Bromo-3-bromomethyl-2,7-trichloro-7-methyl-1-octene |
| SCHEMBL6265894 |
| CHEMBL1966017 |
| DTXSID10973670 |
| NSC673501 |
| NSC673502 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.6132 | 61.32% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5633 | 56.33% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9206 | 92.06% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7341 | 73.41% |
| P-glycoprotein inhibitior | - | 0.9496 | 94.96% |
| P-glycoprotein substrate | - | 0.8104 | 81.04% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| 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 | - | 0.9510 | 95.10% |
| 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 | - | 0.8983 | 89.83% |
| Skin irritation | + | 0.6304 | 63.04% |
| Skin corrosion | - | 0.7785 | 77.85% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4271 | 42.71% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.7817 | 78.17% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7289 | 72.89% |
| Nephrotoxicity | + | 0.6181 | 61.81% |
| Acute Oral Toxicity (c) | III | 0.7134 | 71.34% |
| Estrogen receptor binding | - | 0.7691 | 76.91% |
| Androgen receptor binding | - | 0.8288 | 82.88% |
| Thyroid receptor binding | - | 0.6266 | 62.66% |
| Glucocorticoid receptor binding | + | 0.6066 | 60.66% |
| Aromatase binding | - | 0.5327 | 53.27% |
| PPAR gamma | + | 0.5199 | 51.99% |
| Honey bee toxicity | - | 0.7582 | 75.82% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 97.48% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.63% | 87.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.12% | 85.94% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.97% | 97.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.66% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.36% | 97.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.58% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.38% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.29% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.61% | 94.45% |
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 | 3558 |
| LOTUS | LTS0177773 |
| wikiData | Q82957667 |