(1R,2S,4S,5R)-2-bromo-1,5-dichloro-4-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
| Internal ID | e94be727-de60-4111-8506-3407f0e00595 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | (1R,2S,4S,5R)-2-bromo-1,5-dichloro-4-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14BrCl3/c1-9(13)6-10(2,14)8(11)5-7(9)3-4-12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10-/m1/s1 |
| InChI Key | QTRXDVBEFHKZQF-YEBTWRFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H14BrCl3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 317.93445 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,5R)-2-bromo-1,5-dichloro-4-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s4s5r-2-bromo-15-dichloro-4-e-2-chloroethenyl-15-dimethylcyclohexane.jpg "2D Structure of (1R,2S,4S,5R)-2-bromo-1,5-dichloro-4-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.5578 | 55.78% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5318 | 53.18% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9473 | 94.73% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9307 | 93.07% |
| P-glycoprotein inhibitior | - | 0.9508 | 95.08% |
| P-glycoprotein substrate | - | 0.9335 | 93.35% |
| CYP3A4 substrate | + | 0.5287 | 52.87% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7850 | 78.50% |
| CYP3A4 inhibition | - | 0.6314 | 63.14% |
| CYP2C9 inhibition | - | 0.7111 | 71.11% |
| CYP2C19 inhibition | - | 0.6959 | 69.59% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | - | 0.6943 | 69.43% |
| CYP2C8 inhibition | - | 0.9103 | 91.03% |
| CYP inhibitory promiscuity | - | 0.6872 | 68.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5471 | 54.71% |
| Carcinogenicity (trinary) | Non-required | 0.6178 | 61.78% |
| Eye corrosion | + | 0.5280 | 52.80% |
| Eye irritation | - | 0.9570 | 95.70% |
| Skin irritation | + | 0.5574 | 55.74% |
| Skin corrosion | - | 0.8128 | 81.28% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7176 | 71.76% |
| skin sensitisation | + | 0.8196 | 81.96% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7145 | 71.45% |
| Mitochondrial toxicity | - | 0.6713 | 67.13% |
| Nephrotoxicity | + | 0.8479 | 84.79% |
| Acute Oral Toxicity (c) | III | 0.6253 | 62.53% |
| Estrogen receptor binding | - | 0.8644 | 86.44% |
| Androgen receptor binding | - | 0.6552 | 65.52% |
| Thyroid receptor binding | - | 0.5689 | 56.89% |
| Glucocorticoid receptor binding | - | 0.6825 | 68.25% |
| Aromatase binding | - | 0.8192 | 81.92% |
| PPAR gamma | - | 0.7434 | 74.34% |
| Honey bee toxicity | - | 0.4862 | 48.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| 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 | 91.89% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.44% | 89.34% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.39% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.47% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.56% | 95.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.29% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.95% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.90% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.12% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.44% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21631050 |
| LOTUS | LTS0186008 |
| wikiData | Q105227896 |