2-(1,2-Dichloroethyl)-4,4-dimethylcyclohexa-2,5-dien-1-one
| Internal ID | 91a7d551-5627-49a5-875e-a31adb9bef42 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 2-(1,2-dichloroethyl)-4,4-dimethylcyclohexa-2,5-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12Cl2O/c1-10(2)4-3-9(13)7(5-10)8(12)6-11/h3-5,8H,6H2,1-2H3 |
| InChI Key | LSOFECQUODOOMW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12Cl2O |
| Molecular Weight | 219.10 g/mol |
| Exact Mass | 218.0265204 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8897 | 88.97% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8026 | 80.26% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9310 | 93.10% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8420 | 84.20% |
| P-glycoprotein inhibitior | - | 0.9606 | 96.06% |
| P-glycoprotein substrate | - | 0.9233 | 92.33% |
| CYP3A4 substrate | - | 0.5272 | 52.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8580 | 85.80% |
| CYP2C9 inhibition | - | 0.8167 | 81.67% |
| CYP2C19 inhibition | + | 0.5258 | 52.58% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.7639 | 76.39% |
| CYP2C8 inhibition | - | 0.9624 | 96.24% |
| CYP inhibitory promiscuity | - | 0.6199 | 61.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5534 | 55.34% |
| Carcinogenicity (trinary) | Non-required | 0.6297 | 62.97% |
| Eye corrosion | + | 0.5860 | 58.60% |
| Eye irritation | + | 0.6320 | 63.20% |
| Skin irritation | + | 0.6420 | 64.20% |
| Skin corrosion | + | 0.7643 | 76.43% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5415 | 54.15% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7802 | 78.02% |
| skin sensitisation | + | 0.9070 | 90.70% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.8031 | 80.31% |
| Acute Oral Toxicity (c) | II | 0.4993 | 49.93% |
| Estrogen receptor binding | - | 0.8146 | 81.46% |
| Androgen receptor binding | - | 0.8656 | 86.56% |
| Thyroid receptor binding | - | 0.8055 | 80.55% |
| Glucocorticoid receptor binding | - | 0.8185 | 81.85% |
| Aromatase binding | - | 0.8008 | 80.08% |
| PPAR gamma | - | 0.6552 | 65.52% |
| Honey bee toxicity | - | 0.9133 | 91.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9443 | 94.43% |
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 | 86.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.11% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.47% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.23% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.21% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.17% | 90.00% |
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 | 21776856 |
| LOTUS | LTS0226769 |
| wikiData | Q105156692 |