Methyl 2-acetamidooxyacetate
| Internal ID | c840d660-a3a6-4260-accf-a623af6860f5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | methyl 2-acetamidooxyacetate |
| SMILES (Canonical) | CC(=O)NOCC(=O)OC |
| SMILES (Isomeric) | CC(=O)NOCC(=O)OC |
| InChI | InChI=1S/C5H9NO4/c1-4(7)6-10-3-5(8)9-2/h3H2,1-2H3,(H,6,7) |
| InChI Key | RLCLQJYIHKSICW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H9NO4 |
| Molecular Weight | 147.13 g/mol |
| Exact Mass | 147.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 64.60 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9049 | 90.49% |
| Caco-2 | - | 0.6341 | 63.41% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6713 | 67.13% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.9619 | 96.19% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9491 | 94.91% |
| P-glycoprotein inhibitior | - | 0.9842 | 98.42% |
| P-glycoprotein substrate | - | 0.8786 | 87.86% |
| CYP3A4 substrate | - | 0.6858 | 68.58% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.9799 | 97.99% |
| CYP2C9 inhibition | - | 0.8485 | 84.85% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.8387 | 83.87% |
| CYP2C8 inhibition | - | 0.9818 | 98.18% |
| CYP inhibitory promiscuity | - | 0.9507 | 95.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6035 | 60.35% |
| Eye corrosion | - | 0.9447 | 94.47% |
| Eye irritation | + | 0.7973 | 79.73% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7376 | 73.76% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5315 | 53.15% |
| skin sensitisation | - | 0.8682 | 86.82% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6169 | 61.69% |
| Acute Oral Toxicity (c) | III | 0.5756 | 57.56% |
| Estrogen receptor binding | - | 0.9512 | 95.12% |
| Androgen receptor binding | - | 0.9164 | 91.64% |
| Thyroid receptor binding | - | 0.9235 | 92.35% |
| Glucocorticoid receptor binding | - | 0.9381 | 93.81% |
| Aromatase binding | - | 0.8554 | 85.54% |
| PPAR gamma | - | 0.9176 | 91.76% |
| Honey bee toxicity | - | 0.9267 | 92.67% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.7183 | 71.83% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.49% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.26% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.31% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.85% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.50% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.33% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.49% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.29% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56654241 |
| LOTUS | LTS0030601 |
| wikiData | Q105239803 |