2-Hydroxy-4-(4-hydroxy-3-methylphenoxy)-6-methylbenzamide
| Internal ID | d27d0124-0d42-44fe-8439-e68f7bee2764 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 2-hydroxy-4-(4-hydroxy-3-methylphenoxy)-6-methylbenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H15NO4/c1-8-5-10(3-4-12(8)17)20-11-6-9(2)14(15(16)19)13(18)7-11/h3-7,17-18H,1-2H3,(H2,16,19) |
| InChI Key | RRLREWMAQPONDJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H15NO4 |
| Molecular Weight | 273.28 g/mol |
| Exact Mass | 273.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.9322 | 93.22% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8111 | 81.11% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.9675 | 96.75% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6447 | 64.47% |
| P-glycoprotein inhibitior | - | 0.8960 | 89.60% |
| P-glycoprotein substrate | - | 0.9600 | 96.00% |
| CYP3A4 substrate | - | 0.5744 | 57.44% |
| CYP2C9 substrate | - | 0.8174 | 81.74% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.6702 | 67.02% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.7020 | 70.20% |
| CYP2D6 inhibition | - | 0.8167 | 81.67% |
| CYP1A2 inhibition | + | 0.5284 | 52.84% |
| CYP2C8 inhibition | + | 0.4828 | 48.28% |
| CYP inhibitory promiscuity | - | 0.6078 | 60.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7456 | 74.56% |
| Carcinogenicity (trinary) | Non-required | 0.5885 | 58.85% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | + | 0.6451 | 64.51% |
| Skin irritation | - | 0.9046 | 90.46% |
| Skin corrosion | - | 0.9742 | 97.42% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6397 | 63.97% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6477 | 64.77% |
| skin sensitisation | - | 0.8944 | 89.44% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5475 | 54.75% |
| Acute Oral Toxicity (c) | III | 0.8553 | 85.53% |
| Estrogen receptor binding | + | 0.9197 | 91.97% |
| Androgen receptor binding | + | 0.7411 | 74.11% |
| Thyroid receptor binding | + | 0.7412 | 74.12% |
| Glucocorticoid receptor binding | + | 0.8850 | 88.50% |
| Aromatase binding | + | 0.9211 | 92.11% |
| PPAR gamma | + | 0.7298 | 72.98% |
| Honey bee toxicity | - | 0.8846 | 88.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8454 | 84.54% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 98.02% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 95.82% | 91.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.23% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 93.96% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.02% | 90.00% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 91.13% | 95.70% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.45% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.33% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.16% | 99.17% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.01% | 96.47% |
| CHEMBL3194 | P02766 | Transthyretin | 83.67% | 90.71% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.43% | 97.53% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.21% | 94.42% |
| CHEMBL2808 | Q13133 | LXR-alpha | 82.49% | 97.06% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.83% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.52% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.26% | 91.07% |
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 | 162817199 |
| LOTUS | LTS0217907 |
| wikiData | Q105244217 |