2-(1,3-Thiazol-2-yl)phenol
| Internal ID | e5d0abc5-889b-4aa4-8b90-333effe25bce |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenoxides |
| IUPAC Name | 2-(1,3-thiazol-2-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H7NOS/c11-8-4-2-1-3-7(8)9-10-5-6-12-9/h1-6,11H |
| InChI Key | LOGPRZMQSREDOU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H7NOS |
| Molecular Weight | 177.22 g/mol |
| Exact Mass | 177.02483502 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 83053-38-7 |
| 2-(2-Hydroxyphenyl)thiazole |
| 2-(Thiazol-2-yl)phenol |
| thiazolylphenol |
| SCHEMBL23297 |
| LOGPRZMQSREDOU-UHFFFAOYSA-N |
| AKOS010647310 |
| CS-0233512 |
| EN300-134117 |
| Z815284836 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7742 | 77.42% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8176 | 81.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9542 | 95.42% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8474 | 84.74% |
| P-glycoprotein inhibitior | - | 0.9784 | 97.84% |
| P-glycoprotein substrate | - | 0.9436 | 94.36% |
| CYP3A4 substrate | - | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8319 | 83.19% |
| CYP3A4 inhibition | - | 0.9132 | 91.32% |
| CYP2C9 inhibition | + | 0.6578 | 65.78% |
| CYP2C19 inhibition | + | 0.7773 | 77.73% |
| CYP2D6 inhibition | - | 0.8195 | 81.95% |
| CYP1A2 inhibition | + | 0.9258 | 92.58% |
| CYP2C8 inhibition | - | 0.6161 | 61.61% |
| CYP inhibitory promiscuity | + | 0.7776 | 77.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8208 | 82.08% |
| Carcinogenicity (trinary) | Non-required | 0.5706 | 57.06% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.9828 | 98.28% |
| Skin irritation | - | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7447 | 74.47% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.7460 | 74.60% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5762 | 57.62% |
| Acute Oral Toxicity (c) | II | 0.4724 | 47.24% |
| Estrogen receptor binding | + | 0.6369 | 63.69% |
| Androgen receptor binding | - | 0.5164 | 51.64% |
| Thyroid receptor binding | - | 0.5562 | 55.62% |
| Glucocorticoid receptor binding | + | 0.7221 | 72.21% |
| Aromatase binding | + | 0.7083 | 70.83% |
| PPAR gamma | + | 0.6070 | 60.70% |
| Honey bee toxicity | - | 0.9622 | 96.22% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7493 | 74.93% |
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 | 90.73% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.14% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.50% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.84% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.90% | 95.50% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 86.73% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.98% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.32% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.99% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.97% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.94% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.39% | 94.73% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.59% | 91.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135616172 |
| LOTUS | LTS0156200 |
| wikiData | Q105154703 |