2-n-Pentyl-5-(3-indolyl)oxazole
| Internal ID | 452913db-0ab6-494c-9dc2-9ba116364890 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 5-(1H-indol-3-yl)-2-pentyl-1,3-oxazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18N2O/c1-2-3-4-9-16-18-11-15(19-16)13-10-17-14-8-6-5-7-12(13)14/h5-8,10-11,17H,2-4,9H2,1H3 |
| InChI Key | QWBQGSICTTZLHY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H18N2O |
| Molecular Weight | 254.33 g/mol |
| Exact Mass | 254.141913202 g/mol |
| Topological Polar Surface Area (TPSA) | 41.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 1H-Indole, 3-(2-pentyl-5-oxazolyl)- |
| 326494-56-8 |
| CHEMBL450736 |
| SCHEMBL12364397 |
| DTXSID70413264 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8403 | 84.03% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.6429 | 64.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8676 | 86.76% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7413 | 74.13% |
| P-glycoprotein inhibitior | - | 0.7811 | 78.11% |
| P-glycoprotein substrate | + | 0.5232 | 52.32% |
| CYP3A4 substrate | + | 0.5988 | 59.88% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.6623 | 66.23% |
| CYP3A4 inhibition | - | 0.9408 | 94.08% |
| CYP2C9 inhibition | - | 0.6321 | 63.21% |
| CYP2C19 inhibition | + | 0.6886 | 68.86% |
| CYP2D6 inhibition | - | 0.8515 | 85.15% |
| CYP1A2 inhibition | + | 0.8482 | 84.82% |
| CYP2C8 inhibition | + | 0.8229 | 82.29% |
| CYP inhibitory promiscuity | + | 0.7258 | 72.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6402 | 64.02% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8463 | 84.63% |
| Skin irritation | - | 0.7097 | 70.97% |
| Skin corrosion | - | 0.9102 | 91.02% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9151 | 91.51% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5152 | 51.52% |
| skin sensitisation | - | 0.8348 | 83.48% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7368 | 73.68% |
| Acute Oral Toxicity (c) | III | 0.6529 | 65.29% |
| Estrogen receptor binding | + | 0.7987 | 79.87% |
| Androgen receptor binding | + | 0.5316 | 53.16% |
| Thyroid receptor binding | + | 0.7259 | 72.59% |
| Glucocorticoid receptor binding | + | 0.5834 | 58.34% |
| Aromatase binding | + | 0.8814 | 88.14% |
| PPAR gamma | + | 0.7877 | 78.77% |
| Honey bee toxicity | - | 0.9437 | 94.37% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5850 | 58.50% |
| Fish aquatic toxicity | - | 0.4854 | 48.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 95.44% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.60% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.59% | 91.49% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.53% | 93.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.99% | 91.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.88% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.43% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.30% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.93% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.88% | 89.63% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.50% | 87.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.34% | 94.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.11% | 97.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.00% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.57% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.49% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.28% | 96.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.86% | 96.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.99% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.72% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.28% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.14% | 93.65% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.04% | 85.94% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.34% | 88.84% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.59% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.49% | 98.59% |
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 | 5250460 |
| LOTUS | LTS0146008 |
| wikiData | Q77519812 |