Methyl 1-methyl-5-oxopyrrolidine-2-carboxylate
| Internal ID | b65a3d99-f673-4350-964a-6e7be631aded |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl 1-methyl-5-oxopyrrolidine-2-carboxylate |
| SMILES (Canonical) | CN1C(CCC1=O)C(=O)OC |
| SMILES (Isomeric) | CN1C(CCC1=O)C(=O)OC |
| InChI | InChI=1S/C7H11NO3/c1-8-5(7(10)11-2)3-4-6(8)9/h5H,3-4H2,1-2H3 |
| InChI Key | ABAOXDQXQHQRFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H11NO3 |
| Molecular Weight | 157.17 g/mol |
| Exact Mass | 157.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 46.60 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| methyl 1-methyl-5-oxopyrrolidine-2-carboxylate |
| 1-METHYL-5-OXO-PYRROLIDINE-2-CARBOXYLIC ACID METHYL ESTER |
| 1-Methyl-5-oxoproline methyl ester |
| METHYL 1-METHYL-5-OXOPROLINATE |
| SCHEMBL2577900 |
| ABAOXDQXQHQRFA-UHFFFAOYSA-N |
| 1-Methyl-5-oxoprolinemethyl ester |
| 1-Methyl-5-oxo-D-prolinemethylester |
| MFCD12026428 |
| AKOS005167146 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9229 | 92.29% |
| Caco-2 | + | 0.6311 | 63.11% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5371 | 53.71% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9618 | 96.18% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9753 | 97.53% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.8857 | 88.57% |
| CYP3A4 substrate | + | 0.5133 | 51.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | - | 0.9797 | 97.97% |
| CYP2C9 inhibition | - | 0.8420 | 84.20% |
| CYP2C19 inhibition | - | 0.8513 | 85.13% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.7641 | 76.41% |
| CYP2C8 inhibition | - | 0.9867 | 98.67% |
| CYP inhibitory promiscuity | - | 0.9526 | 95.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6651 | 66.51% |
| Eye corrosion | - | 0.9420 | 94.20% |
| Eye irritation | + | 0.7936 | 79.36% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.8901 | 89.01% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6936 | 69.36% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5530 | 55.30% |
| skin sensitisation | - | 0.9280 | 92.80% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5087 | 50.87% |
| Nephrotoxicity | + | 0.6547 | 65.47% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | - | 0.8676 | 86.76% |
| Androgen receptor binding | - | 0.6132 | 61.32% |
| Thyroid receptor binding | - | 0.8485 | 84.85% |
| Glucocorticoid receptor binding | - | 0.7328 | 73.28% |
| Aromatase binding | - | 0.8704 | 87.04% |
| PPAR gamma | - | 0.8795 | 87.95% |
| Honey bee toxicity | - | 0.9652 | 96.52% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.8034 | 80.34% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.97% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.02% | 99.23% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.06% | 94.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.58% | 92.50% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.32% | 91.96% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.21% | 94.66% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 566571 |
| LOTUS | LTS0223281 |
| wikiData | Q103815965 |