5-(Hydroxymethyl)-4-(4-methoxyphenyl)-1,3-oxazolidin-2-one
| Internal ID | d1dd73aa-6edc-4f43-88dc-62178368a058 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 5-(hydroxymethyl)-4-(4-methoxyphenyl)-1,3-oxazolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H13NO4/c1-15-8-4-2-7(3-5-8)10-9(6-13)16-11(14)12-10/h2-5,9-10,13H,6H2,1H3,(H,12,14) |
| InChI Key | BUIFCOFNXXUCMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13NO4 |
| Molecular Weight | 223.22 g/mol |
| Exact Mass | 223.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7613 | 76.13% |
| Caco-2 | + | 0.6660 | 66.60% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7175 | 71.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8134 | 81.34% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.9191 | 91.91% |
| CYP3A4 substrate | - | 0.5613 | 56.13% |
| CYP2C9 substrate | - | 0.7922 | 79.22% |
| CYP2D6 substrate | - | 0.7005 | 70.05% |
| CYP3A4 inhibition | - | 0.9454 | 94.54% |
| CYP2C9 inhibition | - | 0.8263 | 82.63% |
| CYP2C19 inhibition | - | 0.8246 | 82.46% |
| CYP2D6 inhibition | - | 0.8585 | 85.85% |
| CYP1A2 inhibition | - | 0.6343 | 63.43% |
| CYP2C8 inhibition | - | 0.9446 | 94.46% |
| CYP inhibitory promiscuity | - | 0.5821 | 58.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9207 | 92.07% |
| Carcinogenicity (trinary) | Non-required | 0.6208 | 62.08% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.5993 | 59.93% |
| Skin irritation | - | 0.8030 | 80.30% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4525 | 45.25% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5004 | 50.04% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7802 | 78.02% |
| Acute Oral Toxicity (c) | III | 0.6837 | 68.37% |
| Estrogen receptor binding | - | 0.8325 | 83.25% |
| Androgen receptor binding | + | 0.5234 | 52.34% |
| Thyroid receptor binding | - | 0.6875 | 68.75% |
| Glucocorticoid receptor binding | - | 0.7022 | 70.22% |
| Aromatase binding | - | 0.7389 | 73.89% |
| PPAR gamma | - | 0.7348 | 73.48% |
| Honey bee toxicity | - | 0.9333 | 93.33% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.7115 | 71.15% |
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 | 95.84% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.81% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.96% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.43% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.19% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.47% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.96% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.30% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.09% | 90.00% |
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 | 44274230 |
| LOTUS | LTS0200507 |
| wikiData | Q104946106 |