(5R)-5-methoxypyrrolidin-2-one
| Internal ID | de008a4c-003e-49a2-93e3-de4d4cbfaa7d |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-2-ones |
| IUPAC Name | (5R)-5-methoxypyrrolidin-2-one |
| SMILES (Canonical) | COC1CCC(=O)N1 |
| SMILES (Isomeric) | CO[C@@H]1CCC(=O)N1 |
| InChI | InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)/t5-/m1/s1 |
| InChI Key | VULIHENHKGDFAB-RXMQYKEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H9NO2 |
| Molecular Weight | 115.13 g/mol |
| Exact Mass | 115.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5513 | 55.13% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4544 | 45.44% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9609 | 96.09% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9492 | 94.92% |
| P-glycoprotein inhibitior | - | 0.9796 | 97.96% |
| P-glycoprotein substrate | - | 0.9504 | 95.04% |
| CYP3A4 substrate | - | 0.6113 | 61.13% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.9719 | 97.19% |
| CYP2C9 inhibition | - | 0.9338 | 93.38% |
| CYP2C19 inhibition | - | 0.9386 | 93.86% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.7628 | 76.28% |
| CYP2C8 inhibition | - | 0.9797 | 97.97% |
| CYP inhibitory promiscuity | - | 0.9711 | 97.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6074 | 60.74% |
| Eye corrosion | - | 0.8804 | 88.04% |
| Eye irritation | + | 0.9100 | 91.00% |
| Skin irritation | - | 0.7573 | 75.73% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7868 | 78.68% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9397 | 93.97% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4563 | 45.63% |
| Acute Oral Toxicity (c) | III | 0.5485 | 54.85% |
| Estrogen receptor binding | - | 0.8583 | 85.83% |
| Androgen receptor binding | - | 0.9125 | 91.25% |
| Thyroid receptor binding | - | 0.8703 | 87.03% |
| Glucocorticoid receptor binding | - | 0.9061 | 90.61% |
| Aromatase binding | - | 0.9191 | 91.91% |
| PPAR gamma | - | 0.8097 | 80.97% |
| Honey bee toxicity | - | 0.9225 | 92.25% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.9832 | 98.32% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.52% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.14% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.01% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.16% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.26% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.81% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.05% | 92.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.33% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.15% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 643445 |
| NPASS | NPC24971 |
| LOTUS | LTS0153003 |
| wikiData | Q105297281 |