(1Z,3E,5R,6R,7E)-1,8-dibromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene
| Internal ID | f8f40194-b53c-4d33-a609-42b0fd183726 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl bromides |
| IUPAC Name | (1Z,3E,5R,6R,7E)-1,8-dibromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12Br2Cl2/c1-8(7-12)3-4-9(13)10(2,14)5-6-11/h3-7,9H,1-2H3/b4-3+,6-5+,8-7-/t9-,10-/m1/s1 |
| InChI Key | UWZOIUBBJJHQJC-AUXHIHAJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H12Br2Cl2 |
| Molecular Weight | 362.91 g/mol |
| Exact Mass | 361.86623 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.7982 | 79.82% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5955 | 59.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5441 | 54.41% |
| P-glycoprotein inhibitior | - | 0.9613 | 96.13% |
| P-glycoprotein substrate | - | 0.9121 | 91.21% |
| CYP3A4 substrate | - | 0.5238 | 52.38% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8100 | 81.00% |
| CYP3A4 inhibition | - | 0.8169 | 81.69% |
| CYP2C9 inhibition | - | 0.7139 | 71.39% |
| CYP2C19 inhibition | - | 0.6684 | 66.84% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.8176 | 81.76% |
| CYP2C8 inhibition | - | 0.8850 | 88.50% |
| CYP inhibitory promiscuity | - | 0.7400 | 74.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7217 | 72.17% |
| Carcinogenicity (trinary) | Non-required | 0.5081 | 50.81% |
| Eye corrosion | + | 0.5478 | 54.78% |
| Eye irritation | - | 0.6522 | 65.22% |
| Skin irritation | + | 0.7664 | 76.64% |
| Skin corrosion | + | 0.7453 | 74.53% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6954 | 69.54% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | + | 0.8122 | 81.22% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.7319 | 73.19% |
| Nephrotoxicity | + | 0.7187 | 71.87% |
| Acute Oral Toxicity (c) | III | 0.6904 | 69.04% |
| Estrogen receptor binding | - | 0.6225 | 62.25% |
| Androgen receptor binding | - | 0.8922 | 89.22% |
| Thyroid receptor binding | - | 0.5604 | 56.04% |
| Glucocorticoid receptor binding | + | 0.5435 | 54.35% |
| Aromatase binding | - | 0.7017 | 70.17% |
| PPAR gamma | - | 0.7143 | 71.43% |
| Honey bee toxicity | - | 0.5798 | 57.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9272 | 92.72% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.21% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.36% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.14% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.29% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.68% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.29% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.58% | 96.77% |
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 | 21630824 |
| LOTUS | LTS0038226 |
| wikiData | Q105280638 |