(5S,6R)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene
| Internal ID | 8d073df4-eb81-4daf-8e34-430e0c989a76 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl bromides |
| IUPAC Name | (5S,6R)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene |
| SMILES (Canonical) | CC(=CBr)C=CC(C(C)(C=C)Cl)Cl |
| SMILES (Isomeric) | CC(=CBr)C=C[C@@H]([C@@](C)(C=C)Cl)Cl |
| InChI | InChI=1S/C10H13BrCl2/c1-4-10(3,13)9(12)6-5-8(2)7-11/h4-7,9H,1H2,2-3H3/t9-,10+/m0/s1 |
| InChI Key | NYXZIUNCCXZQRA-VHSXEESVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H13BrCl2 |
| Molecular Weight | 284.02 g/mol |
| Exact Mass | 281.95777 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.7801 | 78.01% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6169 | 61.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7061 | 70.61% |
| P-glycoprotein inhibitior | - | 0.9648 | 96.48% |
| P-glycoprotein substrate | - | 0.9376 | 93.76% |
| CYP3A4 substrate | - | 0.5299 | 52.99% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8100 | 81.00% |
| CYP3A4 inhibition | - | 0.7324 | 73.24% |
| CYP2C9 inhibition | - | 0.7081 | 70.81% |
| CYP2C19 inhibition | - | 0.6211 | 62.11% |
| CYP2D6 inhibition | - | 0.9123 | 91.23% |
| CYP1A2 inhibition | - | 0.8123 | 81.23% |
| CYP2C8 inhibition | - | 0.8697 | 86.97% |
| CYP inhibitory promiscuity | - | 0.7732 | 77.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7317 | 73.17% |
| Carcinogenicity (trinary) | Non-required | 0.5430 | 54.30% |
| Eye corrosion | + | 0.6564 | 65.64% |
| Eye irritation | + | 0.5239 | 52.39% |
| Skin irritation | + | 0.7168 | 71.68% |
| Skin corrosion | + | 0.5096 | 50.96% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6445 | 64.45% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7552 | 75.52% |
| skin sensitisation | + | 0.7646 | 76.46% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.7319 | 73.19% |
| Nephrotoxicity | + | 0.7621 | 76.21% |
| Acute Oral Toxicity (c) | III | 0.5915 | 59.15% |
| Estrogen receptor binding | - | 0.7846 | 78.46% |
| Androgen receptor binding | - | 0.8769 | 87.69% |
| Thyroid receptor binding | - | 0.6839 | 68.39% |
| Glucocorticoid receptor binding | - | 0.5520 | 55.20% |
| Aromatase binding | - | 0.7211 | 72.11% |
| PPAR gamma | - | 0.7357 | 73.57% |
| Honey bee toxicity | + | 0.5594 | 55.94% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9664 | 96.64% |
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 | 86.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.70% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.91% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.76% | 89.34% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.42% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162959721 |
| LOTUS | LTS0188944 |
| wikiData | Q105187772 |