5-Bromo-4-chloro-1-(2-chloroethenyl)-2,4-dimethylcyclohexene
| Internal ID | 563780c5-4ce3-4933-9aff-4bd138aa9d05 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | 5-bromo-4-chloro-1-(2-chloroethenyl)-2,4-dimethylcyclohexene |
| SMILES (Canonical) | CC1=C(CC(C(C1)(C)Cl)Br)C=CCl |
| SMILES (Isomeric) | CC1=C(CC(C(C1)(C)Cl)Br)C=CCl |
| InChI | InChI=1S/C10H13BrCl2/c1-7-6-10(2,13)9(11)5-8(7)3-4-12/h3-4,9H,5-6H2,1-2H3 |
| InChI Key | VUTYPBUUSNGOML-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H13BrCl2 |
| Molecular Weight | 284.02 g/mol |
| Exact Mass | 281.95777 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.7470 | 74.70% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5748 | 57.48% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8920 | 89.20% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.9291 | 92.91% |
| CYP3A4 substrate | + | 0.5371 | 53.71% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7939 | 79.39% |
| CYP3A4 inhibition | - | 0.5623 | 56.23% |
| CYP2C9 inhibition | - | 0.6395 | 63.95% |
| CYP2C19 inhibition | - | 0.6639 | 66.39% |
| CYP2D6 inhibition | - | 0.8783 | 87.83% |
| CYP1A2 inhibition | - | 0.7512 | 75.12% |
| CYP2C8 inhibition | - | 0.8728 | 87.28% |
| CYP inhibitory promiscuity | - | 0.5716 | 57.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5471 | 54.71% |
| Carcinogenicity (trinary) | Non-required | 0.6008 | 60.08% |
| Eye corrosion | - | 0.6975 | 69.75% |
| Eye irritation | - | 0.9659 | 96.59% |
| Skin irritation | + | 0.5337 | 53.37% |
| Skin corrosion | - | 0.7327 | 73.27% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4666 | 46.66% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.7766 | 77.66% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7424 | 74.24% |
| Nephrotoxicity | + | 0.8541 | 85.41% |
| Acute Oral Toxicity (c) | III | 0.7206 | 72.06% |
| Estrogen receptor binding | - | 0.8816 | 88.16% |
| Androgen receptor binding | - | 0.7558 | 75.58% |
| Thyroid receptor binding | - | 0.8006 | 80.06% |
| Glucocorticoid receptor binding | - | 0.8379 | 83.79% |
| Aromatase binding | - | 0.8059 | 80.59% |
| PPAR gamma | - | 0.6960 | 69.60% |
| Honey bee toxicity | - | 0.6967 | 69.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 87.83% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.65% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.72% | 86.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.39% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.22% | 95.89% |
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 | 73815083 |
| LOTUS | LTS0054466 |
| wikiData | Q105297426 |