(1,6-Dichloro-2-methylhepta-1,5-dien-3-yl) acetate
| Internal ID | 37ea6587-0e8f-4506-945c-a512c61f1496 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | (1,6-dichloro-2-methylhepta-1,5-dien-3-yl) acetate |
| SMILES (Canonical) | CC(=CCC(C(=CCl)C)OC(=O)C)Cl |
| SMILES (Isomeric) | CC(=CCC(C(=CCl)C)OC(=O)C)Cl |
| InChI | InChI=1S/C10H14Cl2O2/c1-7(6-11)10(14-9(3)13)5-4-8(2)12/h4,6,10H,5H2,1-3H3 |
| InChI Key | KMOWUHVWKJIQSZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14Cl2O2 |
| Molecular Weight | 237.12 g/mol |
| Exact Mass | 236.0370851 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7320 | 73.20% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6795 | 67.95% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9425 | 94.25% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5811 | 58.11% |
| P-glycoprotein inhibitior | - | 0.9649 | 96.49% |
| P-glycoprotein substrate | - | 0.9484 | 94.84% |
| CYP3A4 substrate | - | 0.5117 | 51.17% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.8967 | 89.67% |
| CYP2C9 inhibition | - | 0.8717 | 87.17% |
| CYP2C19 inhibition | - | 0.6718 | 67.18% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | - | 0.8333 | 83.33% |
| CYP2C8 inhibition | - | 0.9037 | 90.37% |
| CYP inhibitory promiscuity | - | 0.6746 | 67.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6808 | 68.08% |
| Carcinogenicity (trinary) | Non-required | 0.6453 | 64.53% |
| Eye corrosion | + | 0.7911 | 79.11% |
| Eye irritation | - | 0.7439 | 74.39% |
| Skin irritation | + | 0.6269 | 62.69% |
| Skin corrosion | - | 0.8229 | 82.29% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4136 | 41.36% |
| Micronuclear | - | 0.9026 | 90.26% |
| Hepatotoxicity | + | 0.5834 | 58.34% |
| skin sensitisation | + | 0.7421 | 74.21% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5903 | 59.03% |
| Acute Oral Toxicity (c) | III | 0.7581 | 75.81% |
| Estrogen receptor binding | - | 0.8763 | 87.63% |
| Androgen receptor binding | - | 0.8603 | 86.03% |
| Thyroid receptor binding | - | 0.7310 | 73.10% |
| Glucocorticoid receptor binding | - | 0.7202 | 72.02% |
| Aromatase binding | - | 0.6907 | 69.07% |
| PPAR gamma | + | 0.6088 | 60.88% |
| Honey bee toxicity | - | 0.5000 | 50.00% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.8635 | 86.35% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.05% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.27% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.21% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.57% | 89.34% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.34% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.31% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.14% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162855878 |
| LOTUS | LTS0257930 |
| wikiData | Q105143121 |