1-Aminomethylisoxazol-3-ol
| Internal ID | 7cfdac6c-9b86-489b-9b74-7bfa21c2ba15 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines |
| IUPAC Name | 4-(aminomethyl)-1,2-oxazol-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H6N2O2/c5-1-3-2-8-6-4(3)7/h2H,1,5H2,(H,6,7) |
| InChI Key | PNKXWZNWVHRIPS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C4H6N2O2 |
| Molecular Weight | 114.10 g/mol |
| Exact Mass | 114.042927438 g/mol |
| Topological Polar Surface Area (TPSA) | 64.40 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 4-(Aminomethyl)-1,2-oxazol-3-ol |
| AKOS006363194 |
| J-200161 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | + | 0.4938 | 49.38% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5133 | 51.33% |
| OATP2B1 inhibitior | - | 0.8690 | 86.90% |
| OATP1B1 inhibitior | + | 0.9527 | 95.27% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9257 | 92.57% |
| P-glycoprotein inhibitior | - | 0.9878 | 98.78% |
| P-glycoprotein substrate | - | 0.9738 | 97.38% |
| CYP3A4 substrate | - | 0.7514 | 75.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8063 | 80.63% |
| CYP3A4 inhibition | - | 0.8403 | 84.03% |
| CYP2C9 inhibition | - | 0.8640 | 86.40% |
| CYP2C19 inhibition | - | 0.8642 | 86.42% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.8171 | 81.71% |
| CYP2C8 inhibition | - | 0.9809 | 98.09% |
| CYP inhibitory promiscuity | - | 0.8510 | 85.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4612 | 46.12% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | + | 0.9162 | 91.62% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7127 | 71.27% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8181 | 81.81% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5651 | 56.51% |
| Acute Oral Toxicity (c) | I | 0.3575 | 35.75% |
| Estrogen receptor binding | - | 0.9748 | 97.48% |
| Androgen receptor binding | - | 0.8882 | 88.82% |
| Thyroid receptor binding | - | 0.8857 | 88.57% |
| Glucocorticoid receptor binding | - | 0.8973 | 89.73% |
| Aromatase binding | - | 0.7774 | 77.74% |
| PPAR gamma | - | 0.8494 | 84.94% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.9268 | 92.68% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.53% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.59% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.31% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.84% | 94.73% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.56% | 80.71% |
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 | 17842280 |
| LOTUS | LTS0178877 |
| wikiData | Q105212025 |