2-Acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester
| Internal ID | 47f7572f-4d74-4755-a5d2-fc57b2295735 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters |
| IUPAC Name | methyl 2-acetamido-3-hydroxy-4-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H13NO4/c1-6-4-5-8(11(15)16-3)9(10(6)14)12-7(2)13/h4-5,14H,1-3H3,(H,12,13) |
| InChI Key | RRVOWEWIOXYBDK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H13NO4 |
| Molecular Weight | 223.22 g/mol |
| Exact Mass | 223.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6363 | 63.63% |
| Caco-2 | + | 0.6466 | 64.66% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8744 | 87.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9272 | 92.72% |
| P-glycoprotein inhibitior | - | 0.9518 | 95.18% |
| P-glycoprotein substrate | - | 0.8498 | 84.98% |
| CYP3A4 substrate | - | 0.5131 | 51.31% |
| CYP2C9 substrate | + | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.9373 | 93.73% |
| CYP2C9 inhibition | - | 0.8388 | 83.88% |
| CYP2C19 inhibition | - | 0.9385 | 93.85% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.9197 | 91.97% |
| CYP2C8 inhibition | - | 0.7681 | 76.81% |
| CYP inhibitory promiscuity | - | 0.9703 | 97.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7252 | 72.52% |
| Carcinogenicity (trinary) | Non-required | 0.6910 | 69.10% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | + | 0.9502 | 95.02% |
| Skin irritation | - | 0.8988 | 89.88% |
| Skin corrosion | - | 0.9866 | 98.66% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8459 | 84.59% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5151 | 51.51% |
| skin sensitisation | - | 0.9555 | 95.55% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5235 | 52.35% |
| Acute Oral Toxicity (c) | III | 0.7333 | 73.33% |
| Estrogen receptor binding | + | 0.5575 | 55.75% |
| Androgen receptor binding | - | 0.5979 | 59.79% |
| Thyroid receptor binding | - | 0.6516 | 65.16% |
| Glucocorticoid receptor binding | - | 0.5395 | 53.95% |
| Aromatase binding | - | 0.5755 | 57.55% |
| PPAR gamma | - | 0.7219 | 72.19% |
| Honey bee toxicity | - | 0.9693 | 96.93% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9014 | 90.14% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.94% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.48% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.34% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.78% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.33% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.94% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.74% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.27% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.52% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.20% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590400 |
| LOTUS | LTS0191933 |
| wikiData | Q104196878 |