2-Ammoniopropanoate
| Internal ID | ed52d93f-ec4f-43cf-a6b6-19a480a21234 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alanine and derivatives |
| IUPAC Name | 2-azaniumylpropanoate |
| SMILES (Canonical) | CC(C(=O)[O-])[NH3+] |
| SMILES (Isomeric) | CC(C(=O)[O-])[NH3+] |
| InChI | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) |
| InChI Key | QNAYBMKLOCPYGJ-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C3H7NO2 |
| Molecular Weight | 89.09 g/mol |
| Exact Mass | 89.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -2.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| alanine zwitterion |
| 2-azaniumylpropanoate |
| CHEBI:66916 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | - | 0.9372 | 93.72% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4898 | 48.98% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9607 | 96.07% |
| OATP1B3 inhibitior | + | 0.9618 | 96.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9435 | 94.35% |
| P-glycoprotein inhibitior | - | 0.9906 | 99.06% |
| P-glycoprotein substrate | - | 0.9845 | 98.45% |
| CYP3A4 substrate | - | 0.7803 | 78.03% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | - | 0.9803 | 98.03% |
| CYP2C9 inhibition | - | 0.9682 | 96.82% |
| CYP2C19 inhibition | - | 0.9664 | 96.64% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.8944 | 89.44% |
| CYP2C8 inhibition | - | 0.9978 | 99.78% |
| CYP inhibitory promiscuity | - | 0.9798 | 97.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5374 | 53.74% |
| Carcinogenicity (trinary) | Non-required | 0.6701 | 67.01% |
| Eye corrosion | + | 0.8697 | 86.97% |
| Eye irritation | + | 0.6882 | 68.82% |
| Skin irritation | + | 0.7484 | 74.84% |
| Skin corrosion | + | 0.8579 | 85.79% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8751 | 87.51% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | - | 0.9845 | 98.45% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6635 | 66.35% |
| Acute Oral Toxicity (c) | III | 0.7831 | 78.31% |
| Estrogen receptor binding | - | 0.9583 | 95.83% |
| Androgen receptor binding | - | 0.9477 | 94.77% |
| Thyroid receptor binding | - | 0.8888 | 88.88% |
| Glucocorticoid receptor binding | - | 0.9186 | 91.86% |
| Aromatase binding | - | 0.8980 | 89.80% |
| PPAR gamma | - | 0.8884 | 88.84% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.8272 | 82.72% |
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 | 90.58% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.09% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.69% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.80% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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