(2-Aminophenyl)(2-ethyloxazol-5-yl)methanone
| Internal ID | b7710fd2-524d-4d7e-9546-875c1ddb1df9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | (2-aminophenyl)-(2-ethyl-1,3-oxazol-5-yl)methanone |
| SMILES (Canonical) | CCC1=NC=C(O1)C(=O)C2=CC=CC=C2N |
| SMILES (Isomeric) | CCC1=NC=C(O1)C(=O)C2=CC=CC=C2N |
| InChI | InChI=1S/C12H12N2O2/c1-2-11-14-7-10(16-11)12(15)8-5-3-4-6-9(8)13/h3-7H,2,13H2,1H3 |
| InChI Key | UNJAMRZBUKMENP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12N2O2 |
| Molecular Weight | 216.24 g/mol |
| Exact Mass | 216.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 69.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.7525 | 75.25% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6175 | 61.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8025 | 80.25% |
| P-glycoprotein inhibitior | - | 0.9063 | 90.63% |
| P-glycoprotein substrate | - | 0.8280 | 82.80% |
| CYP3A4 substrate | - | 0.6076 | 60.76% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.7986 | 79.86% |
| CYP3A4 inhibition | - | 0.7859 | 78.59% |
| CYP2C9 inhibition | + | 0.5523 | 55.23% |
| CYP2C19 inhibition | + | 0.6591 | 65.91% |
| CYP2D6 inhibition | - | 0.8887 | 88.87% |
| CYP1A2 inhibition | + | 0.8933 | 89.33% |
| CYP2C8 inhibition | + | 0.5089 | 50.89% |
| CYP inhibitory promiscuity | + | 0.7709 | 77.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5362 | 53.62% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.7856 | 78.56% |
| Skin corrosion | - | 0.9651 | 96.51% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4784 | 47.84% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6931 | 69.31% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6539 | 65.39% |
| Acute Oral Toxicity (c) | III | 0.5609 | 56.09% |
| Estrogen receptor binding | + | 0.6363 | 63.63% |
| Androgen receptor binding | + | 0.5320 | 53.20% |
| Thyroid receptor binding | + | 0.6503 | 65.03% |
| Glucocorticoid receptor binding | + | 0.6597 | 65.97% |
| Aromatase binding | + | 0.7914 | 79.14% |
| PPAR gamma | - | 0.5300 | 53.00% |
| Honey bee toxicity | - | 0.9589 | 95.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.9095 | 90.95% |
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 | 96.03% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.19% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.86% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.52% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.14% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.04% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.04% | 94.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 86.30% | 88.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.12% | 98.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.96% | 93.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.38% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.07% | 98.95% |
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| PubChem | 60149302 |
| LOTUS | LTS0186238 |
| wikiData | Q104198400 |