Nocarbenzoxazole C
| Internal ID | cda17c39-3b62-4b0b-a161-c9521b3f6e7e |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles |
| IUPAC Name | N-[2-hydroxy-5-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]phenyl]acetamide |
| SMILES (Canonical) | CC(=O)NC1=C(C=CC(=C1)C2=NC3=C(O2)C=CC(=C3)CO)O |
| SMILES (Isomeric) | CC(=O)NC1=C(C=CC(=C1)C2=NC3=C(O2)C=CC(=C3)CO)O |
| InChI | InChI=1S/C16H14N2O4/c1-9(20)17-12-7-11(3-4-14(12)21)16-18-13-6-10(8-19)2-5-15(13)22-16/h2-7,19,21H,8H2,1H3,(H,17,20) |
| InChI Key | NICTUELBYWYRBE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H14N2O4 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 95.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL3601932 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | - | 0.8556 | 85.56% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6123 | 61.23% |
| OATP2B1 inhibitior | + | 0.5633 | 56.33% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7762 | 77.62% |
| P-glycoprotein inhibitior | - | 0.8085 | 80.85% |
| P-glycoprotein substrate | - | 0.7139 | 71.39% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.8017 | 80.17% |
| CYP2C9 inhibition | + | 0.7415 | 74.15% |
| CYP2C19 inhibition | + | 0.5223 | 52.23% |
| CYP2D6 inhibition | - | 0.8349 | 83.49% |
| CYP1A2 inhibition | + | 0.8258 | 82.58% |
| CYP2C8 inhibition | + | 0.6468 | 64.68% |
| CYP inhibitory promiscuity | + | 0.5822 | 58.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6499 | 64.99% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9724 | 97.24% |
| Skin irritation | - | 0.8267 | 82.67% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7325 | 73.25% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8915 | 89.15% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6495 | 64.95% |
| Acute Oral Toxicity (c) | III | 0.6817 | 68.17% |
| Estrogen receptor binding | + | 0.8532 | 85.32% |
| Androgen receptor binding | + | 0.8441 | 84.41% |
| Thyroid receptor binding | + | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | + | 0.9363 | 93.63% |
| Aromatase binding | + | 0.7407 | 74.07% |
| PPAR gamma | + | 0.8549 | 85.49% |
| Honey bee toxicity | - | 0.9155 | 91.55% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7613 | 76.13% |
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 |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 98.14% | 81.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.49% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 96.04% | 87.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.05% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.65% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.90% | 91.11% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 92.75% | 88.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.38% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.56% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.49% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.53% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.60% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.14% | 91.49% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.42% | 97.53% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.55% | 96.90% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.39% | 91.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.13% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.78% | 94.42% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.54% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137133300 |
| LOTUS | LTS0147101 |
| wikiData | Q77517846 |