Ethyl 4-methoxybenzoate
| Internal ID | 5e4a1f37-3d4d-4938-8e9d-ae6a2493c78c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | ethyl 4-methoxybenzoate |
| SMILES (Canonical) | CCOC(=O)C1=CC=C(C=C1)OC |
| SMILES (Isomeric) | CCOC(=O)C1=CC=C(C=C1)OC |
| InChI | InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3 |
| InChI Key | FHUODBDRWMIBQP-UHFFFAOYSA-N |
| Popularity | 54 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 94-30-4 |
| Ethyl p-anisate |
| Ethyl anisate |
| Ethyl p-methoxybenzoate |
| p-Anisic acid, ethyl ester |
| BENZOIC ACID, 4-METHOXY-, ETHYL ESTER |
| p-Anisic Acid Ethyl Ester |
| FEMA No. 2420 |
| Benzoic acid, p-methoxy-, ethyl ester |
| NSC 4160 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9301 | 93.01% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9215 | 92.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9610 | 96.10% |
| OATP1B3 inhibitior | + | 0.9693 | 96.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7982 | 79.82% |
| P-glycoprotein inhibitior | - | 0.9843 | 98.43% |
| P-glycoprotein substrate | - | 0.9802 | 98.02% |
| CYP3A4 substrate | - | 0.6193 | 61.93% |
| CYP2C9 substrate | - | 0.6643 | 66.43% |
| CYP2D6 substrate | - | 0.8096 | 80.96% |
| CYP3A4 inhibition | - | 0.9708 | 97.08% |
| CYP2C9 inhibition | - | 0.9486 | 94.86% |
| CYP2C19 inhibition | - | 0.8899 | 88.99% |
| CYP2D6 inhibition | - | 0.9628 | 96.28% |
| CYP1A2 inhibition | + | 0.8133 | 81.33% |
| CYP2C8 inhibition | - | 0.6664 | 66.64% |
| CYP inhibitory promiscuity | - | 0.6862 | 68.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6342 | 63.42% |
| Carcinogenicity (trinary) | Non-required | 0.6185 | 61.85% |
| Eye corrosion | - | 0.6139 | 61.39% |
| Eye irritation | + | 0.9936 | 99.36% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9824 | 98.24% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6782 | 67.82% |
| Micronuclear | - | 0.8193 | 81.93% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7966 | 79.66% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6348 | 63.48% |
| Acute Oral Toxicity (c) | III | 0.8646 | 86.46% |
| Estrogen receptor binding | - | 0.5695 | 56.95% |
| Androgen receptor binding | + | 0.5871 | 58.71% |
| Thyroid receptor binding | - | 0.9087 | 90.87% |
| Glucocorticoid receptor binding | - | 0.8849 | 88.49% |
| Aromatase binding | + | 0.6751 | 67.51% |
| PPAR gamma | - | 0.9100 | 91.00% |
| Honey bee toxicity | - | 0.9881 | 98.81% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8827 | 88.27% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.46% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.36% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.52% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.78% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.37% | 93.99% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.62% | 87.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.67% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.75% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.03% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.77% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.51% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.83% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 60979 |
| LOTUS | LTS0184041 |
| wikiData | Q27282290 |