3,8-Dichloro-6-(chloromethyl)-2-methylocta-1,6-diene
| Internal ID | 7f5dde36-dbd3-48ad-bdf1-0e51fc1d50e9 |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | 3,8-dichloro-6-(chloromethyl)-2-methylocta-1,6-diene |
| SMILES (Canonical) | CC(=C)C(CCC(=CCCl)CCl)Cl |
| SMILES (Isomeric) | CC(=C)C(CCC(=CCCl)CCl)Cl |
| InChI | InChI=1S/C10H15Cl3/c1-8(2)10(13)4-3-9(7-12)5-6-11/h5,10H,1,3-4,6-7H2,2H3 |
| InChI Key | IJUCTAAVIBJKSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15Cl3 |
| Molecular Weight | 241.60 g/mol |
| Exact Mass | 240.023934 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.5475 | 54.75% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5526 | 55.26% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7469 | 74.69% |
| P-glycoprotein inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein substrate | - | 0.7908 | 79.08% |
| CYP3A4 substrate | - | 0.5443 | 54.43% |
| CYP2C9 substrate | - | 0.7933 | 79.33% |
| CYP2D6 substrate | - | 0.7574 | 75.74% |
| CYP3A4 inhibition | - | 0.9566 | 95.66% |
| CYP2C9 inhibition | - | 0.8644 | 86.44% |
| CYP2C19 inhibition | - | 0.7419 | 74.19% |
| CYP2D6 inhibition | - | 0.9072 | 90.72% |
| CYP1A2 inhibition | - | 0.6360 | 63.60% |
| CYP2C8 inhibition | - | 0.9503 | 95.03% |
| CYP inhibitory promiscuity | - | 0.7378 | 73.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5325 | 53.25% |
| Carcinogenicity (trinary) | Non-required | 0.4132 | 41.32% |
| Eye corrosion | + | 0.8298 | 82.98% |
| Eye irritation | - | 0.7543 | 75.43% |
| Skin irritation | + | 0.6154 | 61.54% |
| Skin corrosion | - | 0.7514 | 75.14% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4472 | 44.72% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.6897 | 68.97% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7884 | 78.84% |
| Acute Oral Toxicity (c) | III | 0.7040 | 70.40% |
| Estrogen receptor binding | - | 0.7832 | 78.32% |
| Androgen receptor binding | - | 0.9172 | 91.72% |
| Thyroid receptor binding | - | 0.7609 | 76.09% |
| Glucocorticoid receptor binding | + | 0.6107 | 61.07% |
| Aromatase binding | - | 0.6828 | 68.28% |
| PPAR gamma | + | 0.5624 | 56.24% |
| Honey bee toxicity | - | 0.5276 | 52.76% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 85.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.88% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.23% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.24% | 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 | 72725968 |
| LOTUS | LTS0102780 |
| wikiData | Q105114134 |