2-(2-Hydroxyphenyl)-4-thiazolecarbaldehyde
| Internal ID | 1a3bad75-2a05-4d96-90fc-e89991bd932b |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | 2-(2-hydroxyphenyl)-1,3-thiazole-4-carbaldehyde |
| SMILES (Canonical) | C1=CC=C(C(=C1)C2=NC(=CS2)C=O)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)C2=NC(=CS2)C=O)O |
| InChI | InChI=1S/C10H7NO2S/c12-5-7-6-14-10(11-7)8-3-1-2-4-9(8)13/h1-6,13H |
| InChI Key | KQXPEMHRIDDMQC-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C10H7NO2S |
| Molecular Weight | 205.23 g/mol |
| Exact Mass | 205.01974964 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 2-(2-Hydroxyphenyl)-4-thiazolecarbaldehyde |
| 2-(2-hydroxyphenyl)thiazole-4-carbaldehyde |
| CHEMBL4216337 |
| 4-Thiazolecarboxaldehyde, 2-(2-hydroxyphenyl)- |
| 2-(2-Hydroxyphenyl)-thiazole-4-carbaldehyde |
| 2-(2-hydroxyphenyl)-1,3-thiazole-4-carbaldehyde |
| 2-(2-Hydroxyphenyl)thiazole-4-carboxaldehyde; 2-(o-Hydroxyphenyl)thiazole-4-carbaldehyde |
| Aeruginaldehyde |
| BDBM50456744 |
| 4-Thiazolecarboxaldehyde,2-(2-hydroxyphenyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6333 | 63.33% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8827 | 88.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8046 | 80.46% |
| P-glycoprotein inhibitior | - | 0.9698 | 96.98% |
| P-glycoprotein substrate | - | 0.9547 | 95.47% |
| CYP3A4 substrate | - | 0.6245 | 62.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.9068 | 90.68% |
| CYP2C9 inhibition | + | 0.5379 | 53.79% |
| CYP2C19 inhibition | + | 0.7159 | 71.59% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | + | 0.8593 | 85.93% |
| CYP2C8 inhibition | - | 0.6245 | 62.45% |
| CYP inhibitory promiscuity | + | 0.6201 | 62.01% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | + | 0.8546 | 85.46% |
| Skin irritation | - | 0.7245 | 72.45% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7471 | 74.71% |
| Micronuclear | + | 0.7274 | 72.74% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.7793 | 77.93% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6059 | 60.59% |
| Acute Oral Toxicity (c) | III | 0.5332 | 53.32% |
| Estrogen receptor binding | + | 0.6933 | 69.33% |
| Androgen receptor binding | - | 0.6153 | 61.53% |
| Thyroid receptor binding | + | 0.5186 | 51.86% |
| Glucocorticoid receptor binding | + | 0.7720 | 77.20% |
| Aromatase binding | + | 0.7753 | 77.53% |
| PPAR gamma | + | 0.6549 | 65.49% |
| Honey bee toxicity | - | 0.9449 | 94.49% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6970 | 69.70% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.07% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.52% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.32% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.07% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.83% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.75% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.96% | 93.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.43% | 89.63% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.06% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.36% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.09% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.16% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136259032 |
| LOTUS | LTS0205538 |
| wikiData | Q77385908 |