2-Bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane
| Internal ID | 825002d5-8628-4dc2-8586-31871121ae4b |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | 2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13BrCl2/c1-7-6-10(2,13)9(11)5-8(7)3-4-12/h3-4,8-9H,1,5-6H2,2H3 |
| InChI Key | PHJVUZPRYAGZPD-UHFFFAOYSA-N |
| Popularity | 2 references 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 | 3.90 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.6824 | 68.24% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5744 | 57.44% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9427 | 94.27% |
| P-glycoprotein inhibitior | - | 0.9628 | 96.28% |
| P-glycoprotein substrate | - | 0.9093 | 90.93% |
| CYP3A4 substrate | + | 0.5786 | 57.86% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.7917 | 79.17% |
| CYP3A4 inhibition | + | 0.5434 | 54.34% |
| CYP2C9 inhibition | - | 0.5926 | 59.26% |
| CYP2C19 inhibition | - | 0.6147 | 61.47% |
| CYP2D6 inhibition | - | 0.8967 | 89.67% |
| CYP1A2 inhibition | - | 0.6825 | 68.25% |
| CYP2C8 inhibition | - | 0.8840 | 88.40% |
| CYP inhibitory promiscuity | - | 0.5924 | 59.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5471 | 54.71% |
| Carcinogenicity (trinary) | Non-required | 0.6204 | 62.04% |
| Eye corrosion | - | 0.5724 | 57.24% |
| Eye irritation | - | 0.9872 | 98.72% |
| Skin irritation | + | 0.5445 | 54.45% |
| Skin corrosion | - | 0.6493 | 64.93% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5198 | 51.98% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.7337 | 73.37% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7924 | 79.24% |
| Nephrotoxicity | + | 0.7478 | 74.78% |
| Acute Oral Toxicity (c) | III | 0.8117 | 81.17% |
| Estrogen receptor binding | - | 0.8095 | 80.95% |
| Androgen receptor binding | - | 0.7733 | 77.33% |
| Thyroid receptor binding | - | 0.7977 | 79.77% |
| Glucocorticoid receptor binding | - | 0.5792 | 57.92% |
| Aromatase binding | - | 0.8120 | 81.20% |
| PPAR gamma | - | 0.7140 | 71.40% |
| Honey bee toxicity | - | 0.5496 | 54.96% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.62% | 90.17% |
| CHEMBL240 | Q12809 | HERG | 92.53% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.22% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.12% | 85.30% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.63% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.64% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.18% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.12% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.07% | 96.09% |
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 | 73815084 |
| LOTUS | LTS0267807 |
| wikiData | Q105209012 |