4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
| Internal ID | 233e8f8b-fdfb-459b-84c2-59696b772645 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | 4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,9H,5-6H2,1-2H3/b4-3+ |
| InChI Key | LAOVFJOKZZYETK-ONEGZZNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H13Cl3 |
| Molecular Weight | 239.60 g/mol |
| Exact Mass | 238.008283 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| NSC305224 |
| CHEMBL1996631 |
| LAOVFJOKZZYETK-ONEGZZNKSA-N |
| NSC-305224 |
![2D Structure of 4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene](https://plantaedb.com/storage/docs/compounds/2023/11/45-dichloro-1-e-2-chloroethenyl-24-dimethylcyclohexene.jpg "2D Structure of 4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.7507 | 75.07% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5088 | 50.88% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8068 | 80.68% |
| P-glycoprotein inhibitior | - | 0.9760 | 97.60% |
| P-glycoprotein substrate | - | 0.9116 | 91.16% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6176 | 61.76% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.6265 | 62.65% |
| CYP2C9 inhibition | - | 0.7600 | 76.00% |
| CYP2C19 inhibition | - | 0.6669 | 66.69% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | - | 0.7714 | 77.14% |
| CYP2C8 inhibition | - | 0.7745 | 77.45% |
| CYP inhibitory promiscuity | - | 0.6138 | 61.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5449 | 54.49% |
| Carcinogenicity (trinary) | Non-required | 0.6387 | 63.87% |
| Eye corrosion | - | 0.6852 | 68.52% |
| Eye irritation | - | 0.9610 | 96.10% |
| Skin irritation | + | 0.5307 | 53.07% |
| Skin corrosion | - | 0.7826 | 78.26% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4488 | 44.88% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.8482 | 84.82% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8167 | 81.67% |
| Acute Oral Toxicity (c) | III | 0.7064 | 70.64% |
| Estrogen receptor binding | - | 0.8581 | 85.81% |
| Androgen receptor binding | - | 0.6878 | 68.78% |
| Thyroid receptor binding | - | 0.7262 | 72.62% |
| Glucocorticoid receptor binding | - | 0.8088 | 80.88% |
| Aromatase binding | - | 0.7696 | 76.96% |
| PPAR gamma | - | 0.6797 | 67.97% |
| Honey bee toxicity | - | 0.6568 | 65.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.8600 | 86.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 94.51% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.16% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.11% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.52% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.92% | 86.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.40% | 90.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.93% | 92.51% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.28% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 5458653 |
| LOTUS | LTS0257753 |
| wikiData | Q105148816 |