WS 30581A
| Internal ID | 9553fc5a-9f1c-4f42-b689-2a76fb85c326 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 5-(1H-indol-3-yl)-2-propyl-1,3-oxazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14N2O/c1-2-5-14-16-9-13(17-14)11-8-15-12-7-4-3-6-10(11)12/h3-4,6-9,15H,2,5H2,1H3 |
| InChI Key | KCQVQYHMHWZCAL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H14N2O |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.110613074 g/mol |
| Topological Polar Surface Area (TPSA) | 41.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| WS-30581A |
| 1H-Indole, 3-(2-propyl-5-oxazolyl)- |
| WS 30581A |
| SCHEMBL12318985 |
| DTXSID90918125 |
| 5-(1H-Indol-3-yl)-2-propyloxazole |
| 3-(2-PROPYL-1,3-OXAZOL-5-YL)-1H-INDOLE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7921 | 79.21% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.6152 | 61.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4724 | 47.24% |
| P-glycoprotein inhibitior | - | 0.9300 | 93.00% |
| P-glycoprotein substrate | - | 0.5920 | 59.20% |
| CYP3A4 substrate | + | 0.5522 | 55.22% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.6623 | 66.23% |
| CYP3A4 inhibition | - | 0.8411 | 84.11% |
| CYP2C9 inhibition | - | 0.5588 | 55.88% |
| CYP2C19 inhibition | + | 0.6916 | 69.16% |
| CYP2D6 inhibition | - | 0.8408 | 84.08% |
| CYP1A2 inhibition | + | 0.8961 | 89.61% |
| CYP2C8 inhibition | + | 0.7762 | 77.62% |
| CYP inhibitory promiscuity | + | 0.7235 | 72.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6176 | 61.76% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8882 | 88.82% |
| Skin irritation | - | 0.7031 | 70.31% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8310 | 83.10% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7647 | 76.47% |
| Acute Oral Toxicity (c) | III | 0.6720 | 67.20% |
| Estrogen receptor binding | + | 0.7460 | 74.60% |
| Androgen receptor binding | - | 0.5806 | 58.06% |
| Thyroid receptor binding | + | 0.8078 | 80.78% |
| Glucocorticoid receptor binding | + | 0.6972 | 69.72% |
| Aromatase binding | + | 0.8505 | 85.05% |
| PPAR gamma | + | 0.6917 | 69.17% |
| Honey bee toxicity | - | 0.9171 | 91.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.8796 | 87.96% |
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 | 93.08% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.63% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.32% | 94.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.97% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.45% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.10% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.64% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.98% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.70% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.44% | 98.59% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.10% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.41% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.20% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.44% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.06% | 97.64% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.85% | 97.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.82% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 125075 |
| LOTUS | LTS0043969 |
| wikiData | Q82890042 |