(1R,2R,4S,5S)-1-bromo-2,4-dichloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexane
| Internal ID | 2c11528e-6c17-44c4-bdea-2ad22d63eaf3 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | (1R,2R,4S,5S)-1-bromo-2,4-dichloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13BrCl4/c1-9(2-3-12)5-10(11,6-13)8(15)4-7(9)14/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9+,10+/m0/s1 |
| InChI Key | ZSUWZTFWKFTZOO-PPVMYRAKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H13BrCl4 |
| Molecular Weight | 354.90 g/mol |
| Exact Mass | 353.89252 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5S)-1-bromo-2,4-dichloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexane](https://plantaedb.com/storage/docs/compounds/2023/11/1r2r4s5s-1-bromo-24-dichloro-5-e-2-chloroethenyl-1-chloromethyl-5-methylcyclohexane.jpg "2D Structure of (1R,2R,4S,5S)-1-bromo-2,4-dichloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.5819 | 58.19% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.4733 | 47.33% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9246 | 92.46% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8075 | 80.75% |
| P-glycoprotein inhibitior | - | 0.9482 | 94.82% |
| P-glycoprotein substrate | - | 0.8677 | 86.77% |
| CYP3A4 substrate | + | 0.5379 | 53.79% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7944 | 79.44% |
| CYP3A4 inhibition | - | 0.5956 | 59.56% |
| CYP2C9 inhibition | - | 0.7058 | 70.58% |
| CYP2C19 inhibition | - | 0.6125 | 61.25% |
| CYP2D6 inhibition | - | 0.8735 | 87.35% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7516 | 75.16% |
| CYP inhibitory promiscuity | - | 0.5803 | 58.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5352 | 53.52% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | + | 0.6326 | 63.26% |
| Eye irritation | - | 0.9174 | 91.74% |
| Skin irritation | + | 0.5700 | 57.00% |
| Skin corrosion | + | 0.5922 | 59.22% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5534 | 55.34% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7301 | 73.01% |
| skin sensitisation | + | 0.8062 | 80.62% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7257 | 72.57% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7334 | 73.34% |
| Acute Oral Toxicity (c) | III | 0.6598 | 65.98% |
| Estrogen receptor binding | - | 0.5195 | 51.95% |
| Androgen receptor binding | - | 0.6189 | 61.89% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | - | 0.4741 | 47.41% |
| Aromatase binding | - | 0.7136 | 71.36% |
| PPAR gamma | - | 0.5502 | 55.02% |
| Honey bee toxicity | - | 0.5218 | 52.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.86% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.00% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.99% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.31% | 95.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.86% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.00% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.06% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.65% | 97.79% |
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 | 23424660 |
| LOTUS | LTS0159761 |
| wikiData | Q105382742 |