(2S)-2-methyloxolan-3-one
| Internal ID | de9178b0-13d8-4721-abef-1f61d67236b5 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | (2S)-2-methyloxolan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3/t4-/m0/s1 |
| InChI Key | FCWYQRVIQDNGBI-BYPYZUCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H8O2 |
| Molecular Weight | 100.12 g/mol |
| Exact Mass | 100.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 159651-26-0 |
| (S)-2-methyldihydrofuran-3(2H)-one |
| AKOS026675640 |
| PS-9330 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.5484 | 54.84% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6675 | 66.75% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9645 | 96.45% |
| OATP1B3 inhibitior | + | 0.9661 | 96.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | - | 0.9881 | 98.81% |
| P-glycoprotein substrate | - | 0.9847 | 98.47% |
| CYP3A4 substrate | - | 0.6778 | 67.78% |
| CYP2C9 substrate | - | 0.8217 | 82.17% |
| CYP2D6 substrate | - | 0.7895 | 78.95% |
| CYP3A4 inhibition | - | 0.9871 | 98.71% |
| CYP2C9 inhibition | - | 0.9353 | 93.53% |
| CYP2C19 inhibition | - | 0.8707 | 87.07% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.6031 | 60.31% |
| CYP2C8 inhibition | - | 0.9954 | 99.54% |
| CYP inhibitory promiscuity | - | 0.9293 | 92.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5562 | 55.62% |
| Eye corrosion | + | 0.5540 | 55.40% |
| Eye irritation | + | 0.9812 | 98.12% |
| Skin irritation | + | 0.7890 | 78.90% |
| Skin corrosion | - | 0.8149 | 81.49% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8043 | 80.43% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | - | 0.8373 | 83.73% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5834 | 58.34% |
| Acute Oral Toxicity (c) | III | 0.5415 | 54.15% |
| Estrogen receptor binding | - | 0.8936 | 89.36% |
| Androgen receptor binding | - | 0.9408 | 94.08% |
| Thyroid receptor binding | - | 0.9264 | 92.64% |
| Glucocorticoid receptor binding | - | 0.9428 | 94.28% |
| Aromatase binding | - | 0.8856 | 88.56% |
| PPAR gamma | - | 0.8844 | 88.44% |
| Honey bee toxicity | - | 0.8856 | 88.56% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.8905 | 89.05% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.97% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.81% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.48% | 97.09% |
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