3,5,8-Trichloro-2,6-dimethylocta-1,6-diene
| Internal ID | fabb9ebf-ea74-4361-b3f9-6a8126c955cb |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | 3,5,8-trichloro-2,6-dimethylocta-1,6-diene |
| SMILES (Canonical) | CC(=C)C(CC(C(=CCCl)C)Cl)Cl |
| SMILES (Isomeric) | CC(=C)C(CC(C(=CCCl)C)Cl)Cl |
| InChI | InChI=1S/C10H15Cl3/c1-7(2)9(12)6-10(13)8(3)4-5-11/h4,9-10H,1,5-6H2,2-3H3 |
| InChI Key | BNWJEEWYKQWKBV-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 | 4.60 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.6414 | 64.14% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5114 | 51.14% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7355 | 73.55% |
| P-glycoprotein inhibitior | - | 0.9493 | 94.93% |
| P-glycoprotein substrate | - | 0.9032 | 90.32% |
| CYP3A4 substrate | - | 0.5962 | 59.62% |
| CYP2C9 substrate | - | 0.7933 | 79.33% |
| CYP2D6 substrate | - | 0.7574 | 75.74% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.8291 | 82.91% |
| CYP2C19 inhibition | - | 0.6347 | 63.47% |
| CYP2D6 inhibition | - | 0.8965 | 89.65% |
| CYP1A2 inhibition | - | 0.7275 | 72.75% |
| CYP2C8 inhibition | - | 0.9534 | 95.34% |
| CYP inhibitory promiscuity | - | 0.7768 | 77.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6858 | 68.58% |
| Carcinogenicity (trinary) | Non-required | 0.6350 | 63.50% |
| Eye corrosion | + | 0.9079 | 90.79% |
| Eye irritation | + | 0.7651 | 76.51% |
| Skin irritation | + | 0.7301 | 73.01% |
| Skin corrosion | + | 0.6380 | 63.80% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5530 | 55.30% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.5655 | 56.55% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7663 | 76.63% |
| Acute Oral Toxicity (c) | III | 0.7984 | 79.84% |
| Estrogen receptor binding | - | 0.7509 | 75.09% |
| Androgen receptor binding | - | 0.8695 | 86.95% |
| Thyroid receptor binding | - | 0.6395 | 63.95% |
| Glucocorticoid receptor binding | - | 0.6232 | 62.32% |
| Aromatase binding | - | 0.6777 | 67.77% |
| PPAR gamma | - | 0.4867 | 48.67% |
| Honey bee toxicity | - | 0.5115 | 51.15% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 83.77% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.29% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.16% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.52% | 92.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.91% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73814987 |
| LOTUS | LTS0094911 |
| wikiData | Q104939056 |