4-[2-(3,4,5-trichloro-1H-pyrrol-2-yl)-1,3-oxazol-5-yl]phenol
| Internal ID | 67ba1624-5710-458b-8c34-28cf6a02dc06 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles |
| IUPAC Name | 4-[2-(3,4,5-trichloro-1H-pyrrol-2-yl)-1,3-oxazol-5-yl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H7Cl3N2O2/c14-9-10(15)12(16)18-11(9)13-17-5-8(20-13)6-1-3-7(19)4-2-6/h1-5,18-19H |
| InChI Key | TZQPZIBRPARTJR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H7Cl3N2O2 |
| Molecular Weight | 329.60 g/mol |
| Exact Mass | 327.957311 g/mol |
| Topological Polar Surface Area (TPSA) | 62.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-[2-(3,4,5-trichloro-1H-pyrrol-2-yl)-1,3-oxazol-5-yl]phenol](https://plantaedb.com/storage/docs/compounds/2023/11/4-2-345-trichloro-1h-pyrrol-2-yl-13-oxazol-5-ylphenol.jpg "2D Structure of 4-[2-(3,4,5-trichloro-1H-pyrrol-2-yl)-1,3-oxazol-5-yl]phenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.5777 | 57.77% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6443 | 64.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6394 | 63.94% |
| P-glycoprotein inhibitior | - | 0.8667 | 86.67% |
| P-glycoprotein substrate | - | 0.8875 | 88.75% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7831 | 78.31% |
| CYP3A4 inhibition | - | 0.7519 | 75.19% |
| CYP2C9 inhibition | - | 0.8371 | 83.71% |
| CYP2C19 inhibition | - | 0.5629 | 56.29% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | + | 0.8587 | 85.87% |
| CYP2C8 inhibition | + | 0.9094 | 90.94% |
| CYP inhibitory promiscuity | + | 0.6289 | 62.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6886 | 68.86% |
| Carcinogenicity (trinary) | Non-required | 0.6853 | 68.53% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.7780 | 77.80% |
| Skin irritation | - | 0.7573 | 75.73% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6803 | 68.03% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | + | 0.6858 | 68.58% |
| skin sensitisation | - | 0.8312 | 83.12% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6259 | 62.59% |
| Acute Oral Toxicity (c) | III | 0.6189 | 61.89% |
| Estrogen receptor binding | + | 0.9525 | 95.25% |
| Androgen receptor binding | + | 0.7662 | 76.62% |
| Thyroid receptor binding | + | 0.8477 | 84.77% |
| Glucocorticoid receptor binding | + | 0.9329 | 93.29% |
| Aromatase binding | + | 0.9149 | 91.49% |
| PPAR gamma | + | 0.8956 | 89.56% |
| Honey bee toxicity | - | 0.8997 | 89.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4029 | 40.29% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 97.16% | 98.35% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.92% | 92.29% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 94.91% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.72% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 92.79% | 95.78% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.52% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 90.05% | 95.20% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 89.29% | 93.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.93% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.76% | 94.62% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.10% | 88.84% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.07% | 97.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.39% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.37% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.29% | 94.75% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 82.82% | 99.23% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.67% | 97.53% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.30% | 81.11% |
| CHEMBL3194 | P02766 | Transthyretin | 81.88% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.64% | 93.65% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.64% | 88.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.61% | 91.38% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.41% | 91.79% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.04% | 89.67% |
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 | 10381936 |
| LOTUS | LTS0188230 |
| wikiData | Q105268345 |