Methyl 4-methoxy-3-(3-methoxycarbonylphenoxy)benzoate
| Internal ID | e7e1f7a6-528d-402a-9d01-46a414971e9d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl 4-methoxy-3-(3-methoxycarbonylphenoxy)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O6/c1-20-14-8-7-12(17(19)22-3)10-15(14)23-13-6-4-5-11(9-13)16(18)21-2/h4-10H,1-3H3 |
| InChI Key | FULLYNAPJNWJLA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.8807 | 88.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.8846 | 88.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9602 | 96.02% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5255 | 52.55% |
| P-glycoprotein inhibitior | + | 0.7206 | 72.06% |
| P-glycoprotein substrate | - | 0.9073 | 90.73% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7938 | 79.38% |
| CYP3A4 inhibition | - | 0.7878 | 78.78% |
| CYP2C9 inhibition | - | 0.8276 | 82.76% |
| CYP2C19 inhibition | + | 0.5386 | 53.86% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | + | 0.9057 | 90.57% |
| CYP2C8 inhibition | + | 0.7965 | 79.65% |
| CYP inhibitory promiscuity | - | 0.5766 | 57.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6934 | 69.34% |
| Carcinogenicity (trinary) | Non-required | 0.5644 | 56.44% |
| Eye corrosion | - | 0.9586 | 95.86% |
| Eye irritation | + | 0.6640 | 66.40% |
| Skin irritation | - | 0.8843 | 88.43% |
| Skin corrosion | - | 0.9903 | 99.03% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3887 | 38.87% |
| Micronuclear | + | 0.5007 | 50.07% |
| Hepatotoxicity | + | 0.5586 | 55.86% |
| skin sensitisation | - | 0.9623 | 96.23% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.5725 | 57.25% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6317 | 63.17% |
| Acute Oral Toxicity (c) | III | 0.6398 | 63.98% |
| Estrogen receptor binding | + | 0.8636 | 86.36% |
| Androgen receptor binding | - | 0.6533 | 65.33% |
| Thyroid receptor binding | + | 0.6202 | 62.02% |
| Glucocorticoid receptor binding | + | 0.6336 | 63.36% |
| Aromatase binding | + | 0.5914 | 59.14% |
| PPAR gamma | - | 0.5780 | 57.80% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL2535 | P11166 | Glucose transporter | 96.83% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.47% | 90.20% |
| CHEMBL240 | Q12809 | HERG | 93.89% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.94% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.93% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.49% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.21% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.93% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.57% | 93.99% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.42% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.24% | 81.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.64% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163040421 |
| LOTUS | LTS0023606 |
| wikiData | Q105001820 |