Ethyl 2-(6-butyl-4,6-diethyldioxan-3-yl)acetate
| Internal ID | 0b931c40-7af4-4c69-8f04-c3985e527dba |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | ethyl 2-(6-butyl-4,6-diethyldioxan-3-yl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h13-14H,5-12H2,1-4H3 |
| InChI Key | BIBCGTFDNIZHFK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O4 |
| Molecular Weight | 286.41 g/mol |
| Exact Mass | 286.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9632 | 96.32% |
| Caco-2 | + | 0.8543 | 85.43% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7395 | 73.95% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8917 | 89.17% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5305 | 53.05% |
| P-glycoprotein inhibitior | - | 0.7745 | 77.45% |
| P-glycoprotein substrate | - | 0.7773 | 77.73% |
| CYP3A4 substrate | + | 0.6002 | 60.02% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.7868 | 78.68% |
| CYP2C9 inhibition | - | 0.7858 | 78.58% |
| CYP2C19 inhibition | - | 0.7798 | 77.98% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.7209 | 72.09% |
| CYP2C8 inhibition | - | 0.7257 | 72.57% |
| CYP inhibitory promiscuity | - | 0.8301 | 83.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9354 | 93.54% |
| Eye irritation | - | 0.5716 | 57.16% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9775 | 97.75% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5236 | 52.36% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5361 | 53.61% |
| skin sensitisation | - | 0.7998 | 79.98% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7337 | 73.37% |
| Acute Oral Toxicity (c) | III | 0.4738 | 47.38% |
| Estrogen receptor binding | + | 0.7819 | 78.19% |
| Androgen receptor binding | - | 0.5764 | 57.64% |
| Thyroid receptor binding | + | 0.5565 | 55.65% |
| Glucocorticoid receptor binding | + | 0.6613 | 66.13% |
| Aromatase binding | - | 0.7110 | 71.10% |
| PPAR gamma | - | 0.6548 | 65.48% |
| Honey bee toxicity | - | 0.9371 | 93.71% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9436 | 94.36% |
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 | 97.49% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.24% | 97.21% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.56% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.33% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.74% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.32% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.17% | 92.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.05% | 95.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.01% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.62% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.38% | 94.73% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.79% | 82.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.44% | 97.50% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.41% | 80.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.28% | 93.56% |
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 | 73097622 |
| LOTUS | LTS0116708 |
| wikiData | Q104936346 |