(2S,4S)-2,4-Dimethyl-[1,3]dioxane
| Internal ID | 7d7366dc-131c-46f7-9d18-87434cc10237 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes |
| IUPAC Name | (2S,4S)-2,4-dimethyl-1,3-dioxane |
| SMILES (Canonical) | CC1CCOC(O1)C |
| SMILES (Isomeric) | C[C@H]1CCO[C@@H](O1)C |
| InChI | InChI=1S/C6H12O2/c1-5-3-4-7-6(2)8-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1 |
| InChI Key | VREPYGYMOSZTKJ-WDSKDSINSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H12O2 |
| Molecular Weight | 116.16 g/mol |
| Exact Mass | 116.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (2S,4S)-2,4-Dimethyl-[1,3]dioxane](https://plantaedb.com/storage/docs/compounds/2023/07/2s4s-24-dimethyl-13dioxane.jpg "2D Structure of (2S,4S)-2,4-Dimethyl-[1,3]dioxane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | + | 0.7261 | 72.61% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5876 | 58.76% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9698 | 96.98% |
| P-glycoprotein inhibitior | - | 0.9840 | 98.40% |
| P-glycoprotein substrate | - | 0.9685 | 96.85% |
| CYP3A4 substrate | - | 0.6122 | 61.22% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7842 | 78.42% |
| CYP3A4 inhibition | - | 0.9246 | 92.46% |
| CYP2C9 inhibition | - | 0.9110 | 91.10% |
| CYP2C19 inhibition | - | 0.8407 | 84.07% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.5910 | 59.10% |
| CYP2C8 inhibition | - | 0.9889 | 98.89% |
| CYP inhibitory promiscuity | - | 0.9462 | 94.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5660 | 56.60% |
| Eye corrosion | + | 0.5440 | 54.40% |
| Eye irritation | + | 0.9776 | 97.76% |
| Skin irritation | + | 0.6618 | 66.18% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7940 | 79.40% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8018 | 80.18% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4792 | 47.92% |
| Acute Oral Toxicity (c) | III | 0.7017 | 70.17% |
| Estrogen receptor binding | - | 0.9213 | 92.13% |
| Androgen receptor binding | - | 0.9082 | 90.82% |
| Thyroid receptor binding | - | 0.8480 | 84.80% |
| Glucocorticoid receptor binding | - | 0.9212 | 92.12% |
| Aromatase binding | - | 0.9030 | 90.30% |
| PPAR gamma | - | 0.8335 | 83.35% |
| Honey bee toxicity | - | 0.9429 | 94.29% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8484 | 84.84% |
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 | 86.72% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.76% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.27% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.47% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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