(5R)-5-ethoxyoxolan-2-one
| Internal ID | 349bdc39-46a7-482b-a830-6cae9633b4a7 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (5R)-5-ethoxyoxolan-2-one |
| SMILES (Canonical) | CCOC1CCC(=O)O1 |
| SMILES (Isomeric) | CCO[C@H]1CCC(=O)O1 |
| InChI | InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3/t6-/m1/s1 |
| InChI Key | RGFKJRWDZOGFEG-ZCFIWIBFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10O3 |
| Molecular Weight | 130.14 g/mol |
| Exact Mass | 130.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.5765 | 57.65% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6593 | 65.93% |
| OATP2B1 inhibitior | - | 0.8475 | 84.75% |
| OATP1B1 inhibitior | + | 0.9397 | 93.97% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9437 | 94.37% |
| P-glycoprotein inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein substrate | - | 0.9688 | 96.88% |
| CYP3A4 substrate | - | 0.6004 | 60.04% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.9512 | 95.12% |
| CYP2C9 inhibition | - | 0.7367 | 73.67% |
| CYP2C19 inhibition | - | 0.6058 | 60.58% |
| CYP2D6 inhibition | - | 0.9076 | 90.76% |
| CYP1A2 inhibition | - | 0.6932 | 69.32% |
| CYP2C8 inhibition | - | 0.9810 | 98.10% |
| CYP inhibitory promiscuity | - | 0.7664 | 76.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6723 | 67.23% |
| Eye corrosion | + | 0.6143 | 61.43% |
| Eye irritation | + | 0.9819 | 98.19% |
| Skin irritation | - | 0.6793 | 67.93% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.6764 | 67.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7444 | 74.44% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8848 | 88.48% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8431 | 84.31% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7147 | 71.47% |
| Acute Oral Toxicity (c) | III | 0.8467 | 84.67% |
| Estrogen receptor binding | - | 0.8954 | 89.54% |
| Androgen receptor binding | - | 0.8666 | 86.66% |
| Thyroid receptor binding | - | 0.9113 | 91.13% |
| Glucocorticoid receptor binding | - | 0.9195 | 91.95% |
| Aromatase binding | - | 0.9046 | 90.46% |
| PPAR gamma | - | 0.8414 | 84.14% |
| Honey bee toxicity | - | 0.9234 | 92.34% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7650 | 76.50% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.97% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.73% | 94.66% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.33% | 97.25% |
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