2,2,5,5-Tetramethyltetrahydrofuran
| Internal ID | a9f11306-162e-44e1-a6e6-5ef01bb864fb |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 2,2,5,5-tetramethyloxolane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3 |
| InChI Key | BBLDTXFLAHKYFJ-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C8H16O |
| Molecular Weight | 128.21 g/mol |
| Exact Mass | 128.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 15045-43-9 |
| Furan, tetrahydro-2,2,5,5-tetramethyl- |
| 2,2,5,5-tetramethyloxolane |
| Tetrahydro-2,2,5,5-tetramethylfuran |
| 83Z08D4U0T |
| EINECS 239-117-9 |
| UNII-83Z08D4U0T |
| AI3-25141 |
| SCHEMBL380315 |
| DTXSID1022263 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.8196 | 81.96% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Lysosomes | 0.4518 | 45.18% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.9626 | 96.26% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | - | 0.9752 | 97.52% |
| P-glycoprotein substrate | - | 0.9946 | 99.46% |
| CYP3A4 substrate | - | 0.6639 | 66.39% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7368 | 73.68% |
| CYP3A4 inhibition | - | 0.9587 | 95.87% |
| CYP2C9 inhibition | - | 0.8220 | 82.20% |
| CYP2C19 inhibition | - | 0.7569 | 75.69% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.7396 | 73.96% |
| CYP2C8 inhibition | - | 0.9923 | 99.23% |
| CYP inhibitory promiscuity | - | 0.8826 | 88.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Warning | 0.4510 | 45.10% |
| Eye corrosion | + | 0.5893 | 58.93% |
| Eye irritation | + | 0.9877 | 98.77% |
| Skin irritation | + | 0.6700 | 67.00% |
| Skin corrosion | - | 0.9041 | 90.41% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7680 | 76.80% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | + | 0.7633 | 76.33% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8617 | 86.17% |
| Nephrotoxicity | + | 0.7506 | 75.06% |
| Acute Oral Toxicity (c) | III | 0.7506 | 75.06% |
| Estrogen receptor binding | - | 0.9150 | 91.50% |
| Androgen receptor binding | - | 0.9125 | 91.25% |
| Thyroid receptor binding | - | 0.8339 | 83.39% |
| Glucocorticoid receptor binding | - | 0.8989 | 89.89% |
| Aromatase binding | - | 0.8949 | 89.49% |
| PPAR gamma | - | 0.8901 | 89.01% |
| Honey bee toxicity | - | 0.8514 | 85.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7596 | 75.96% |
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 | 83.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.13% | 91.11% |
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 | 27010 |
| LOTUS | LTS0218895 |
| wikiData | Q25323734 |