Glycine, N,N-dimethyl-, methyl ester
| Internal ID | 75379ad5-46fd-45b1-8494-36453ca1982f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl 2-(dimethylamino)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H11NO2/c1-6(2)4-5(7)8-3/h4H2,1-3H3 |
| InChI Key | LRZFEBJUJIQVDQ-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C5H11NO2 |
| Molecular Weight | 117.15 g/mol |
| Exact Mass | 117.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 7148-06-3 |
| Glycine, N,N-dimethyl-, methyl ester |
| Methyl (dimethylamino)acetate |
| BRN 1744788 |
| DTXSID60221693 |
| NSC 29651 |
| 3-04-00-01125 (Beilstein Handbook Reference) |
| RefChem:663699 |
| DTXCID90144184 |
| Glycine, N,Ndimethyl, methyl ester |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9111 | 91.11% |
| Caco-2 | + | 0.6919 | 69.19% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6640 | 66.40% |
| OATP2B1 inhibitior | - | 0.8670 | 86.70% |
| OATP1B1 inhibitior | + | 0.9374 | 93.74% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9618 | 96.18% |
| P-glycoprotein inhibitior | - | 0.9876 | 98.76% |
| P-glycoprotein substrate | - | 0.9504 | 95.04% |
| CYP3A4 substrate | - | 0.5983 | 59.83% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.6658 | 66.58% |
| CYP3A4 inhibition | - | 0.9747 | 97.47% |
| CYP2C9 inhibition | - | 0.9543 | 95.43% |
| CYP2C19 inhibition | - | 0.9558 | 95.58% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.7695 | 76.95% |
| CYP2C8 inhibition | - | 0.9948 | 99.48% |
| CYP inhibitory promiscuity | - | 0.9690 | 96.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5126 | 51.26% |
| Carcinogenicity (trinary) | Non-required | 0.6154 | 61.54% |
| Eye corrosion | + | 0.9370 | 93.70% |
| Eye irritation | + | 0.9913 | 99.13% |
| Skin irritation | + | 0.5856 | 58.56% |
| Skin corrosion | + | 0.7890 | 78.90% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7109 | 71.09% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5310 | 53.10% |
| skin sensitisation | - | 0.7922 | 79.22% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6008 | 60.08% |
| Acute Oral Toxicity (c) | III | 0.4906 | 49.06% |
| Estrogen receptor binding | - | 0.9787 | 97.87% |
| Androgen receptor binding | - | 0.9009 | 90.09% |
| Thyroid receptor binding | - | 0.8867 | 88.67% |
| Glucocorticoid receptor binding | - | 0.8892 | 88.92% |
| Aromatase binding | - | 0.8275 | 82.75% |
| PPAR gamma | - | 0.9427 | 94.27% |
| Honey bee toxicity | - | 0.9168 | 91.68% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.7808 | 78.08% |
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 | 95.67% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.59% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.00% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.76% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.23% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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