(3Z)-6-bromo-3-(bromomethylidene)-2,7-dichloro-7-methyloct-1-ene
| Internal ID | 2fb2c6ed-e457-410c-bb67-e99c188a7f2b |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | (3Z)-6-bromo-3-(bromomethylidene)-2,7-dichloro-7-methyloct-1-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14Br2Cl2/c1-7(13)8(6-11)4-5-9(12)10(2,3)14/h6,9H,1,4-5H2,2-3H3/b8-6- |
| InChI Key | AWTHGCZBYVEAJW-VURMDHGXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14Br2Cl2 |
| Molecular Weight | 364.93 g/mol |
| Exact Mass | 363.88188 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.7096 | 70.96% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5247 | 52.47% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9028 | 90.28% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7801 | 78.01% |
| P-glycoprotein inhibitior | - | 0.9627 | 96.27% |
| P-glycoprotein substrate | - | 0.8801 | 88.01% |
| CYP3A4 substrate | - | 0.5242 | 52.42% |
| CYP2C9 substrate | - | 0.5960 | 59.60% |
| CYP2D6 substrate | - | 0.7921 | 79.21% |
| CYP3A4 inhibition | - | 0.9145 | 91.45% |
| CYP2C9 inhibition | - | 0.7907 | 79.07% |
| CYP2C19 inhibition | - | 0.7143 | 71.43% |
| CYP2D6 inhibition | - | 0.9044 | 90.44% |
| CYP1A2 inhibition | - | 0.7453 | 74.53% |
| CYP2C8 inhibition | - | 0.9386 | 93.86% |
| CYP inhibitory promiscuity | - | 0.7336 | 73.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5353 | 53.53% |
| Carcinogenicity (trinary) | Non-required | 0.5304 | 53.04% |
| Eye corrosion | + | 0.4656 | 46.56% |
| Eye irritation | - | 0.8930 | 89.30% |
| Skin irritation | + | 0.6437 | 64.37% |
| Skin corrosion | - | 0.7565 | 75.65% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4338 | 43.38% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | + | 0.7766 | 77.66% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.6289 | 62.89% |
| Nephrotoxicity | + | 0.5733 | 57.33% |
| Acute Oral Toxicity (c) | III | 0.7828 | 78.28% |
| Estrogen receptor binding | - | 0.7774 | 77.74% |
| Androgen receptor binding | - | 0.7279 | 72.79% |
| Thyroid receptor binding | - | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | + | 0.5472 | 54.72% |
| Aromatase binding | - | 0.6693 | 66.93% |
| PPAR gamma | + | 0.5910 | 59.10% |
| Honey bee toxicity | - | 0.6872 | 68.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 | 97.46% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.48% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.95% | 98.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.90% | 97.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.90% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.28% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.95% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.70% | 85.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.89% | 96.61% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.72% | 97.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.27% | 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 | 11660589 |
| LOTUS | LTS0188682 |
| wikiData | Q104920258 |