3-Hydroxy-3-methyl-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
| Internal ID | f31797fa-9168-49cf-9584-373828075ae5 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | 3-hydroxy-3-methyl-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18N2O3/c1-6(2)4-10(8(11)14)9(3,15)5-7(13)12-10/h6,15H,4-5H2,1-3H3,(H2,11,14)(H,12,13) |
| InChI Key | SNBONYSNCLHAOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18N2O3 |
| Molecular Weight | 214.26 g/mol |
| Exact Mass | 214.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 92.40 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9382 | 93.82% |
| Caco-2 | - | 0.5608 | 56.08% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6285 | 62.85% |
| OATP2B1 inhibitior | - | 0.8480 | 84.80% |
| OATP1B1 inhibitior | + | 0.9475 | 94.75% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8818 | 88.18% |
| BSEP inhibitior | - | 0.9634 | 96.34% |
| P-glycoprotein inhibitior | - | 0.9676 | 96.76% |
| P-glycoprotein substrate | - | 0.8135 | 81.35% |
| CYP3A4 substrate | - | 0.5594 | 55.94% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.9713 | 97.13% |
| CYP2C9 inhibition | - | 0.9150 | 91.50% |
| CYP2C19 inhibition | - | 0.8832 | 88.32% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.9368 | 93.68% |
| CYP2C8 inhibition | - | 0.9832 | 98.32% |
| CYP inhibitory promiscuity | - | 0.9543 | 95.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9273 | 92.73% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.9037 | 90.37% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5186 | 51.86% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8563 | 85.63% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5620 | 56.20% |
| Acute Oral Toxicity (c) | III | 0.5733 | 57.33% |
| Estrogen receptor binding | - | 0.6609 | 66.09% |
| Androgen receptor binding | - | 0.5398 | 53.98% |
| Thyroid receptor binding | - | 0.6697 | 66.97% |
| Glucocorticoid receptor binding | - | 0.8708 | 87.08% |
| Aromatase binding | - | 0.7461 | 74.61% |
| PPAR gamma | - | 0.6976 | 69.76% |
| Honey bee toxicity | - | 0.9536 | 95.36% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.5187 | 51.87% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.12% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.00% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.75% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.38% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.96% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.21% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.05% | 96.61% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.26% | 83.10% |
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| PubChem | 162815957 |
| LOTUS | LTS0272706 |
| wikiData | Q104197453 |