4-(2-Methoxy-5-methoxycarbonylphenoxy)benzoic acid
| Internal ID | 1ef96b71-b27f-4ceb-8152-89f56cd3318c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 4-(2-methoxy-5-methoxycarbonylphenoxy)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O6/c1-20-13-8-5-11(16(19)21-2)9-14(13)22-12-6-3-10(4-7-12)15(17)18/h3-9H,1-2H3,(H,17,18) |
| InChI Key | OZLLMLZOMPDONB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H14O6 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | + | 0.8358 | 83.58% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.9171 | 91.71% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9566 | 95.66% |
| OATP1B3 inhibitior | + | 0.8968 | 89.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4833 | 48.33% |
| P-glycoprotein inhibitior | - | 0.7077 | 70.77% |
| P-glycoprotein substrate | - | 0.9491 | 94.91% |
| CYP3A4 substrate | - | 0.5763 | 57.63% |
| CYP2C9 substrate | - | 0.7786 | 77.86% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.9141 | 91.41% |
| CYP2C9 inhibition | - | 0.7614 | 76.14% |
| CYP2C19 inhibition | - | 0.7509 | 75.09% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | + | 0.5565 | 55.65% |
| CYP2C8 inhibition | + | 0.7600 | 76.00% |
| CYP inhibitory promiscuity | - | 0.8285 | 82.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7045 | 70.45% |
| Carcinogenicity (trinary) | Non-required | 0.6404 | 64.04% |
| Eye corrosion | - | 0.9629 | 96.29% |
| Eye irritation | + | 0.6886 | 68.86% |
| Skin irritation | - | 0.6964 | 69.64% |
| Skin corrosion | - | 0.9801 | 98.01% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6569 | 65.69% |
| Micronuclear | + | 0.5907 | 59.07% |
| Hepatotoxicity | - | 0.5730 | 57.30% |
| skin sensitisation | - | 0.9462 | 94.62% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7017 | 70.17% |
| Acute Oral Toxicity (c) | III | 0.6252 | 62.52% |
| Estrogen receptor binding | + | 0.8543 | 85.43% |
| Androgen receptor binding | - | 0.5145 | 51.45% |
| Thyroid receptor binding | + | 0.5238 | 52.38% |
| Glucocorticoid receptor binding | + | 0.5670 | 56.70% |
| Aromatase binding | + | 0.6856 | 68.56% |
| PPAR gamma | - | 0.5128 | 51.28% |
| Honey bee toxicity | - | 0.9571 | 95.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.76% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.87% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.38% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.29% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.19% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.86% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.61% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.55% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.92% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.87% | 90.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.53% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.09% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163105467 |
| LOTUS | LTS0068304 |
| wikiData | Q105203911 |