(3R)-3-hydroxy-1-methylpyrrolidin-2-one
| Internal ID | 01dc1bf3-759b-41b3-9412-ce50fafcf65a |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | (3R)-3-hydroxy-1-methylpyrrolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H9NO2/c1-6-3-2-4(7)5(6)8/h4,7H,2-3H2,1H3/t4-/m1/s1 |
| InChI Key | ZHQJIJUMPYNVAZ-SCSAIBSYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C5H9NO2 |
| Molecular Weight | 115.13 g/mol |
| Exact Mass | 115.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 614754-24-4 |
| (3R)-3-hydroxy-1-methylpyrrolidin-2-one |
| (r)-hydroxy-methylpyrrolidone |
| (R)-hydroxy-methyl pyrrolidone |
| SCHEMBL4411546 |
| ZHQJIJUMPYNVAZ-SCSAIBSYSA-N |
| CS-0106928 |
| D76675 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9236 | 92.36% |
| Caco-2 | + | 0.6130 | 61.30% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4885 | 48.85% |
| OATP2B1 inhibitior | - | 0.8462 | 84.62% |
| OATP1B1 inhibitior | + | 0.9672 | 96.72% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9441 | 94.41% |
| P-glycoprotein inhibitior | - | 0.9926 | 99.26% |
| P-glycoprotein substrate | - | 0.9452 | 94.52% |
| CYP3A4 substrate | - | 0.6343 | 63.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8062 | 80.62% |
| CYP3A4 inhibition | - | 0.9664 | 96.64% |
| CYP2C9 inhibition | - | 0.9074 | 90.74% |
| CYP2C19 inhibition | - | 0.9103 | 91.03% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.8271 | 82.71% |
| CYP2C8 inhibition | - | 0.9991 | 99.91% |
| CYP inhibitory promiscuity | - | 0.9871 | 98.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.9671 | 96.71% |
| Eye irritation | + | 0.9314 | 93.14% |
| Skin irritation | - | 0.7111 | 71.11% |
| Skin corrosion | - | 0.8108 | 81.08% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8004 | 80.04% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.8084 | 80.84% |
| skin sensitisation | - | 0.8931 | 89.31% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6830 | 68.30% |
| Acute Oral Toxicity (c) | III | 0.6431 | 64.31% |
| Estrogen receptor binding | - | 0.8677 | 86.77% |
| Androgen receptor binding | - | 0.7528 | 75.28% |
| Thyroid receptor binding | - | 0.8592 | 85.92% |
| Glucocorticoid receptor binding | - | 0.8454 | 84.54% |
| Aromatase binding | - | 0.9078 | 90.78% |
| PPAR gamma | - | 0.9210 | 92.10% |
| Honey bee toxicity | - | 0.9718 | 97.18% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.9823 | 98.23% |
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 | 94.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.59% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.87% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.38% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.64% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 69033113 |
| LOTUS | LTS0151149 |
| wikiData | Q105375946 |