(E,2R,6R,7S)-1,7-dibromo-2,6,8-trichloro-3,7-dimethyloct-3-ene
| Internal ID | e12c09eb-7bdf-4b6b-a851-b7b22e25a3e0 |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | (E,2R,6R,7S)-1,7-dibromo-2,6,8-trichloro-3,7-dimethyloct-3-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15Br2Cl3/c1-7(8(14)5-11)3-4-9(15)10(2,12)6-13/h3,8-9H,4-6H2,1-2H3/b7-3+/t8-,9+,10-/m0/s1 |
| InChI Key | HHJBRGGJADRQIH-UBDQEAECSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15Br2Cl3 |
| Molecular Weight | 401.40 g/mol |
| Exact Mass | 399.85856 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.5345 | 53.45% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5536 | 55.36% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9169 | 91.69% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4725 | 47.25% |
| P-glycoprotein inhibitior | - | 0.9376 | 93.76% |
| P-glycoprotein substrate | - | 0.8747 | 87.47% |
| CYP3A4 substrate | - | 0.5518 | 55.18% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7627 | 76.27% |
| CYP3A4 inhibition | - | 0.8599 | 85.99% |
| CYP2C9 inhibition | - | 0.7862 | 78.62% |
| CYP2C19 inhibition | - | 0.7207 | 72.07% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.7590 | 75.90% |
| CYP2C8 inhibition | - | 0.8817 | 88.17% |
| CYP inhibitory promiscuity | - | 0.7739 | 77.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6236 | 62.36% |
| Carcinogenicity (trinary) | Non-required | 0.4512 | 45.12% |
| Eye corrosion | + | 0.6302 | 63.02% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | + | 0.5958 | 59.58% |
| Skin corrosion | - | 0.6526 | 65.26% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4464 | 44.64% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.8260 | 82.60% |
| skin sensitisation | + | 0.6869 | 68.69% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4519 | 45.19% |
| Acute Oral Toxicity (c) | III | 0.7406 | 74.06% |
| Estrogen receptor binding | - | 0.5314 | 53.14% |
| Androgen receptor binding | - | 0.8423 | 84.23% |
| Thyroid receptor binding | + | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | - | 0.5874 | 58.74% |
| Aromatase binding | - | 0.6899 | 68.99% |
| PPAR gamma | - | 0.5187 | 51.87% |
| Honey bee toxicity | - | 0.5635 | 56.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.46% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.75% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.76% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23427000 |
| LOTUS | LTS0221407 |
| wikiData | Q105028313 |