1-Bromo-2,4-dichloro-5-(2-chloroethenyl)-1,5-dimethylcyclohexane
| Internal ID | 6433879d-ceb5-4a29-80e6-186698592f5a |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | 1-bromo-2,4-dichloro-5-(2-chloroethenyl)-1,5-dimethylcyclohexane |
| SMILES (Canonical) | CC1(CC(C(CC1Cl)Cl)(C)Br)C=CCl |
| SMILES (Isomeric) | CC1(CC(C(CC1Cl)Cl)(C)Br)C=CCl |
| InChI | InChI=1S/C10H14BrCl3/c1-9(3-4-12)6-10(2,11)8(14)5-7(9)13/h3-4,7-8H,5-6H2,1-2H3 |
| InChI Key | ZZMXIJDLZFOVMH-UHFFFAOYSA-N |
| Popularity | 0 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 | 4.80 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.6300 | 63.00% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5318 | 53.18% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9217 | 92.17% |
| P-glycoprotein inhibitior | - | 0.9466 | 94.66% |
| P-glycoprotein substrate | - | 0.9033 | 90.33% |
| CYP3A4 substrate | + | 0.5110 | 51.10% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7944 | 79.44% |
| 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 | - | 0.8035 | 80.35% |
| 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 | - | 0.8167 | 81.67% |
| Skin irritation | + | 0.5574 | 55.74% |
| Skin corrosion | - | 0.8128 | 81.28% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5299 | 52.99% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | + | 0.8196 | 81.96% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7145 | 71.45% |
| Mitochondrial toxicity | - | 0.6713 | 67.13% |
| Nephrotoxicity | + | 0.7525 | 75.25% |
| Acute Oral Toxicity (c) | III | 0.6253 | 62.53% |
| Estrogen receptor binding | - | 0.7717 | 77.17% |
| Androgen receptor binding | - | 0.5959 | 59.59% |
| Thyroid receptor binding | + | 0.5491 | 54.91% |
| Glucocorticoid receptor binding | - | 0.6565 | 65.65% |
| Aromatase binding | - | 0.8298 | 82.98% |
| PPAR gamma | - | 0.7088 | 70.88% |
| Honey bee toxicity | - | 0.5000 | 50.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| 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 | 95.57% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.06% | 95.69% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.41% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.16% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.57% | 96.09% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 87.36% | 91.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.51% | 85.30% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.67% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.30% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.68% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.36% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.16% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.06% | 96.95% |
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| PubChem | 163072562 |
| LOTUS | LTS0134980 |
| wikiData | Q105386924 |