6-Bromo-1,7-dichloro-3-(chloromethyl)-7-methyloct-2-ene
| Internal ID | 8bb9c812-a5ed-4768-9d65-b3ca2f9a131f |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | 6-bromo-1,7-dichloro-3-(chloromethyl)-7-methyloct-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16BrCl3/c1-10(2,14)9(11)4-3-8(7-13)5-6-12/h5,9H,3-4,6-7H2,1-2H3 |
| InChI Key | LAPBUZYJFWQRTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16BrCl3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 319.95010 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.6927 | 69.27% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5767 | 57.67% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8449 | 84.49% |
| P-glycoprotein inhibitior | - | 0.9516 | 95.16% |
| P-glycoprotein substrate | - | 0.8535 | 85.35% |
| CYP3A4 substrate | - | 0.5257 | 52.57% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7627 | 76.27% |
| CYP3A4 inhibition | - | 0.9595 | 95.95% |
| CYP2C9 inhibition | - | 0.8249 | 82.49% |
| CYP2C19 inhibition | - | 0.7524 | 75.24% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | - | 0.7435 | 74.35% |
| CYP2C8 inhibition | - | 0.9616 | 96.16% |
| CYP inhibitory promiscuity | - | 0.7972 | 79.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5147 | 51.47% |
| Carcinogenicity (trinary) | Non-required | 0.4467 | 44.67% |
| Eye corrosion | + | 0.5087 | 50.87% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | + | 0.5561 | 55.61% |
| Skin corrosion | - | 0.8435 | 84.35% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4728 | 47.28% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.7701 | 77.01% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6664 | 66.64% |
| Nephrotoxicity | + | 0.6228 | 62.28% |
| Acute Oral Toxicity (c) | III | 0.6260 | 62.60% |
| Estrogen receptor binding | - | 0.7639 | 76.39% |
| Androgen receptor binding | - | 0.8410 | 84.10% |
| Thyroid receptor binding | - | 0.7454 | 74.54% |
| Glucocorticoid receptor binding | - | 0.4707 | 47.07% |
| Aromatase binding | - | 0.8697 | 86.97% |
| PPAR gamma | - | 0.6895 | 68.95% |
| Honey bee toxicity | - | 0.7815 | 78.15% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 96.91% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.09% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.38% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.15% | 96.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.61% | 94.01% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.84% | 86.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.33% | 97.29% |
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 | 72740290 |
| LOTUS | LTS0100795 |
| wikiData | Q105148826 |