8-Bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene
| Internal ID | 96b63d05-9b37-44b5-bb45-69a54946d16c |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | 8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15BrCl2/c1-7(2)9(12)5-4-8(3)10(13)6-11/h4,9-10H,1,5-6H2,2-3H3 |
| InChI Key | DTOUOXYNUPOMPL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H15BrCl2 |
| Molecular Weight | 286.03 g/mol |
| Exact Mass | 283.97342 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 73328-38-8 |
| DTXSID10825084 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.5926 | 59.26% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5612 | 56.12% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9242 | 92.42% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7376 | 73.76% |
| P-glycoprotein inhibitior | - | 0.9527 | 95.27% |
| P-glycoprotein substrate | - | 0.9247 | 92.47% |
| CYP3A4 substrate | - | 0.5852 | 58.52% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7627 | 76.27% |
| CYP3A4 inhibition | - | 0.8947 | 89.47% |
| CYP2C9 inhibition | - | 0.7581 | 75.81% |
| CYP2C19 inhibition | - | 0.6083 | 60.83% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.7201 | 72.01% |
| CYP2C8 inhibition | - | 0.9394 | 93.94% |
| CYP inhibitory promiscuity | - | 0.7512 | 75.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6836 | 68.36% |
| Carcinogenicity (trinary) | Non-required | 0.5721 | 57.21% |
| Eye corrosion | + | 0.8836 | 88.36% |
| Eye irritation | + | 0.6257 | 62.57% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | + | 0.7378 | 73.78% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6768 | 67.68% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.5192 | 51.92% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6704 | 67.04% |
| Acute Oral Toxicity (c) | III | 0.7468 | 74.68% |
| Estrogen receptor binding | - | 0.7974 | 79.74% |
| Androgen receptor binding | - | 0.8591 | 85.91% |
| Thyroid receptor binding | - | 0.6834 | 68.34% |
| Glucocorticoid receptor binding | - | 0.8542 | 85.42% |
| Aromatase binding | - | 0.6582 | 65.82% |
| PPAR gamma | - | 0.6676 | 66.76% |
| Honey bee toxicity | + | 0.5589 | 55.89% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.53% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.15% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71404228 |
| LOTUS | LTS0087815 |
| wikiData | Q82808738 |