2-Azaniumylacetate
| Internal ID | 111852f3-f158-4e6a-b4fd-183654c298b0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-azaniumylacetate |
| SMILES (Canonical) | C(C(=O)[O-])[NH3+] |
| SMILES (Isomeric) | C(C(=O)[O-])[NH3+] |
| InChI | InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) |
| InChI Key | DHMQDGOQFOQNFH-UHFFFAOYSA-N |
| Popularity | 5,211 references in papers |
| Molecular Formula | C2H5NO2 |
| Molecular Weight | 75.07 g/mol |
| Exact Mass | 75.032028402 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -3.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| alpha glycine |
| alpha-glycine |
| Gamma glycine |
| [3H]glycine |
| [14C]-glycine |
| 127883-08-3 |
| delta glycine |
| gamma-glycine |
| Epsilon glycine |
| Glycine beta |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9587 | 95.87% |
| Caco-2 | - | 0.6460 | 64.60% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4983 | 49.83% |
| OATP2B1 inhibitior | - | 0.8678 | 86.78% |
| OATP1B1 inhibitior | + | 0.9528 | 95.28% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9559 | 95.59% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9928 | 99.28% |
| CYP3A4 substrate | - | 0.8064 | 80.64% |
| CYP2C9 substrate | - | 0.6170 | 61.70% |
| CYP2D6 substrate | - | 0.8436 | 84.36% |
| CYP3A4 inhibition | - | 0.9796 | 97.96% |
| CYP2C9 inhibition | - | 0.9299 | 92.99% |
| CYP2C19 inhibition | - | 0.9290 | 92.90% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.7810 | 78.10% |
| CYP2C8 inhibition | - | 0.9949 | 99.49% |
| CYP inhibitory promiscuity | - | 0.9282 | 92.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5354 | 53.54% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | + | 0.9792 | 97.92% |
| Eye irritation | + | 0.9426 | 94.26% |
| Skin irritation | + | 0.6772 | 67.72% |
| Skin corrosion | + | 0.5619 | 56.19% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8495 | 84.95% |
| Micronuclear | - | 0.7841 | 78.41% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9448 | 94.48% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6071 | 60.71% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | - | 0.9567 | 95.67% |
| Androgen receptor binding | - | 0.9420 | 94.20% |
| Thyroid receptor binding | - | 0.9139 | 91.39% |
| Glucocorticoid receptor binding | - | 0.9314 | 93.14% |
| Aromatase binding | - | 0.9114 | 91.14% |
| PPAR gamma | - | 0.8822 | 88.22% |
| Honey bee toxicity | - | 0.9202 | 92.02% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.9554 | 95.54% |
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 | 87.13% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.22% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.33% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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