4-(2-Methyl-5-oxopyrrolidin-1-yl)-2-(2-methylprop-1-enyl)-1,3-oxazin-6-one
| Internal ID | 3e7254eb-6cac-4271-a5b5-cf6d8c028593 |
| Taxonomy | Organoheterocyclic compounds > Imidolactams |
| IUPAC Name | 4-(2-methyl-5-oxopyrrolidin-1-yl)-2-(2-methylprop-1-enyl)-1,3-oxazin-6-one |
| SMILES (Canonical) | CC1CCC(=O)N1C2=CC(=O)OC(=N2)C=C(C)C |
| SMILES (Isomeric) | CC1CCC(=O)N1C2=CC(=O)OC(=N2)C=C(C)C |
| InChI | InChI=1S/C13H16N2O3/c1-8(2)6-11-14-10(7-13(17)18-11)15-9(3)4-5-12(15)16/h6-7,9H,4-5H2,1-3H3 |
| InChI Key | MZBFXTVSEDTIBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16N2O3 |
| Molecular Weight | 248.28 g/mol |
| Exact Mass | 248.11609238 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | + | 0.6463 | 64.63% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5395 | 53.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9499 | 94.99% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8103 | 81.03% |
| P-glycoprotein inhibitior | - | 0.9203 | 92.03% |
| P-glycoprotein substrate | - | 0.8177 | 81.77% |
| CYP3A4 substrate | - | 0.5073 | 50.73% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.8293 | 82.93% |
| CYP2C9 inhibition | - | 0.5692 | 56.92% |
| CYP2C19 inhibition | - | 0.5893 | 58.93% |
| CYP2D6 inhibition | - | 0.8754 | 87.54% |
| CYP1A2 inhibition | - | 0.5828 | 58.28% |
| CYP2C8 inhibition | - | 0.9165 | 91.65% |
| CYP inhibitory promiscuity | - | 0.7644 | 76.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5454 | 54.54% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.8451 | 84.51% |
| Skin irritation | - | 0.7532 | 75.32% |
| Skin corrosion | - | 0.8830 | 88.30% |
| Ames mutagenesis | - | 0.6382 | 63.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7732 | 77.32% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5461 | 54.61% |
| skin sensitisation | - | 0.8199 | 81.99% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5981 | 59.81% |
| Acute Oral Toxicity (c) | III | 0.6855 | 68.55% |
| Estrogen receptor binding | - | 0.6450 | 64.50% |
| Androgen receptor binding | + | 0.6677 | 66.77% |
| Thyroid receptor binding | - | 0.6959 | 69.59% |
| Glucocorticoid receptor binding | + | 0.6302 | 63.02% |
| Aromatase binding | - | 0.5585 | 55.85% |
| PPAR gamma | - | 0.4840 | 48.40% |
| Honey bee toxicity | - | 0.9479 | 94.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9238 | 92.38% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.79% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.81% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.25% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.02% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.71% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.55% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.97% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.94% | 95.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.61% | 98.46% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.95% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.88% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.48% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.44% | 94.00% |
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 | 139586042 |
| LOTUS | LTS0011738 |
| wikiData | Q77497605 |