3,5-Dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene
| Internal ID | 78741ab7-c4b1-4c47-a237-d058a3384b06 |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | 3,5-dichloro-6-(2-chloroethylidene)-4,4-dimethylcyclohexene |
| SMILES (Canonical) | CC1(C(C=CC(=CCCl)C1Cl)Cl)C |
| SMILES (Isomeric) | CC1(C(C=CC(=CCCl)C1Cl)Cl)C |
| InChI | InChI=1S/C10H13Cl3/c1-10(2)8(12)4-3-7(5-6-11)9(10)13/h3-5,8-9H,6H2,1-2H3 |
| InChI Key | HISRQLKATUAPCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H13Cl3 |
| Molecular Weight | 239.60 g/mol |
| Exact Mass | 238.008283 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.8983 | 89.83% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6187 | 61.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8743 | 87.43% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7957 | 79.57% |
| P-glycoprotein inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein substrate | - | 0.9297 | 92.97% |
| CYP3A4 substrate | - | 0.5120 | 51.20% |
| CYP2C9 substrate | + | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.8190 | 81.90% |
| CYP3A4 inhibition | - | 0.6231 | 62.31% |
| CYP2C9 inhibition | - | 0.6392 | 63.92% |
| CYP2C19 inhibition | - | 0.5197 | 51.97% |
| CYP2D6 inhibition | - | 0.8847 | 88.47% |
| CYP1A2 inhibition | - | 0.6589 | 65.89% |
| CYP2C8 inhibition | - | 0.6815 | 68.15% |
| CYP inhibitory promiscuity | + | 0.5591 | 55.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5171 | 51.71% |
| Carcinogenicity (trinary) | Non-required | 0.6212 | 62.12% |
| Eye corrosion | + | 0.6041 | 60.41% |
| Eye irritation | + | 0.6299 | 62.99% |
| Skin irritation | + | 0.6649 | 66.49% |
| Skin corrosion | + | 0.7607 | 76.07% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4750 | 47.50% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6459 | 64.59% |
| skin sensitisation | + | 0.8479 | 84.79% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7789 | 77.89% |
| Nephrotoxicity | + | 0.5546 | 55.46% |
| Acute Oral Toxicity (c) | III | 0.6301 | 63.01% |
| Estrogen receptor binding | - | 0.8452 | 84.52% |
| Androgen receptor binding | - | 0.7382 | 73.82% |
| Thyroid receptor binding | - | 0.7044 | 70.44% |
| Glucocorticoid receptor binding | - | 0.6124 | 61.24% |
| Aromatase binding | - | 0.8764 | 87.64% |
| PPAR gamma | - | 0.6770 | 67.70% |
| Honey bee toxicity | - | 0.7496 | 74.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 89.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.17% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.53% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.55% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72742584 |
| LOTUS | LTS0259025 |
| wikiData | Q105028998 |