(4R,6R)-4-bromo-1-[(E)-2-bromoethenyl]-6-chloro-5,5-dimethylcyclohexene
| Internal ID | 0e08b6ba-f3c8-470a-8649-4d11ac0dbd8f |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl bromides |
| IUPAC Name | (4R,6R)-4-bromo-1-[(E)-2-bromoethenyl]-6-chloro-5,5-dimethylcyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13Br2Cl/c1-10(2)8(12)4-3-7(5-6-11)9(10)13/h3,5-6,8-9H,4H2,1-2H3/b6-5+/t8-,9-/m1/s1 |
| InChI Key | QRJOULVKMXUYFZ-JKKBLNIGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H13Br2Cl |
| Molecular Weight | 328.47 g/mol |
| Exact Mass | 327.90520 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4R,6R)-4-bromo-1-[(E)-2-bromoethenyl]-6-chloro-5,5-dimethylcyclohexene](https://plantaedb.com/storage/docs/compounds/2023/11/4r6r-4-bromo-1-e-2-bromoethenyl-6-chloro-55-dimethylcyclohexene.jpg "2D Structure of (4R,6R)-4-bromo-1-[(E)-2-bromoethenyl]-6-chloro-5,5-dimethylcyclohexene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.7911 | 79.11% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5639 | 56.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8728 | 87.28% |
| P-glycoprotein inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein substrate | - | 0.9568 | 95.68% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8062 | 80.62% |
| CYP3A4 inhibition | - | 0.7783 | 77.83% |
| CYP2C9 inhibition | - | 0.5899 | 58.99% |
| CYP2C19 inhibition | - | 0.6136 | 61.36% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.7596 | 75.96% |
| CYP2C8 inhibition | - | 0.8549 | 85.49% |
| CYP inhibitory promiscuity | - | 0.5335 | 53.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5252 | 52.52% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.6289 | 62.89% |
| Eye irritation | + | 0.5329 | 53.29% |
| Skin irritation | + | 0.6464 | 64.64% |
| Skin corrosion | - | 0.5234 | 52.34% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.8110 | 81.10% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7808 | 78.08% |
| Nephrotoxicity | + | 0.7888 | 78.88% |
| Acute Oral Toxicity (c) | III | 0.7511 | 75.11% |
| Estrogen receptor binding | - | 0.7673 | 76.73% |
| Androgen receptor binding | - | 0.7247 | 72.47% |
| Thyroid receptor binding | - | 0.6324 | 63.24% |
| Glucocorticoid receptor binding | - | 0.5700 | 57.00% |
| Aromatase binding | - | 0.9562 | 95.62% |
| PPAR gamma | - | 0.7323 | 73.23% |
| Honey bee toxicity | - | 0.6202 | 62.02% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.29% | 90.17% |
| CHEMBL240 | Q12809 | HERG | 88.43% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.68% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.82% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163081048 |
| LOTUS | LTS0179898 |
| wikiData | Q105226430 |