2-Propylfuran
| Internal ID | bf7cc970-13f5-4989-96ce-7816709bf37f |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 2-propylfuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3 |
| InChI Key | CPLJMYOQYRCCBY-UHFFFAOYSA-N |
| Popularity | 57 references in papers |
| Molecular Formula | C7H10O |
| Molecular Weight | 110.15 g/mol |
| Exact Mass | 110.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 2-n-Propylfuran |
| Furan, 2-propyl- |
| Furan, .alpha.-propyl- |
| EINECS 224-182-8 |
| AI3-26552 |
| CPLJMYOQYRCCBY-UHFFFAOYSA- |
| DTXSID00195122 |
| NSC 35553 |
| 2nPropylfuran |
| Furan, 2propyl |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.9137 | 91.37% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Plasma membrane | 0.4197 | 41.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9592 | 95.92% |
| P-glycoprotein inhibitior | - | 0.9905 | 99.05% |
| P-glycoprotein substrate | - | 0.9268 | 92.68% |
| CYP3A4 substrate | - | 0.7433 | 74.33% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.6668 | 66.68% |
| CYP3A4 inhibition | - | 0.9626 | 96.26% |
| CYP2C9 inhibition | - | 0.8614 | 86.14% |
| CYP2C19 inhibition | + | 0.5331 | 53.31% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | + | 0.5964 | 59.64% |
| CYP2C8 inhibition | - | 0.8872 | 88.72% |
| CYP inhibitory promiscuity | - | 0.5578 | 55.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Warning | 0.4747 | 47.47% |
| Eye corrosion | + | 0.8497 | 84.97% |
| Eye irritation | + | 0.9735 | 97.35% |
| Skin irritation | + | 0.7792 | 77.92% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6245 | 62.45% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6684 | 66.84% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5440 | 54.40% |
| Acute Oral Toxicity (c) | III | 0.7620 | 76.20% |
| Estrogen receptor binding | - | 0.9550 | 95.50% |
| Androgen receptor binding | - | 0.9073 | 90.73% |
| Thyroid receptor binding | - | 0.8799 | 87.99% |
| Glucocorticoid receptor binding | - | 0.8724 | 87.24% |
| Aromatase binding | - | 0.9040 | 90.40% |
| PPAR gamma | - | 0.8498 | 84.98% |
| Honey bee toxicity | - | 0.9828 | 98.28% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.7773 | 77.73% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.12% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.77% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.78% | 93.65% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.60% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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