Sodium;2-(methylamino)acetic acid
| Internal ID | 6c1b46c3-b863-4878-93cd-f5a702bd8d76 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | sodium;2-(methylamino)acetic acid |
| SMILES (Canonical) | CNCC(=O)O.[Na+] |
| SMILES (Isomeric) | CNCC(=O)O.[Na+] |
| InChI | InChI=1S/C3H7NO2.Na/c1-4-2-3(5)6;/h4H,2H2,1H3,(H,5,6);/q;+1 |
| InChI Key | ZUFONQSOSYEWCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C3H7NNaO2+ |
| Molecular Weight | 112.08 g/mol |
| Exact Mass | 112.03744775 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Hamposyl sodium salt |
| Sarcosine, monosodium salt |
| Sodium N-methylaminoacetate |
| N-Methylglycine, sodium salt |
| NSC10480 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8093 | 80.93% |
| Caco-2 | + | 0.7496 | 74.96% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.6777 | 67.77% |
| OATP2B1 inhibitior | - | 0.8674 | 86.74% |
| OATP1B1 inhibitior | + | 0.9337 | 93.37% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9681 | 96.81% |
| P-glycoprotein inhibitior | - | 0.9847 | 98.47% |
| P-glycoprotein substrate | - | 0.9823 | 98.23% |
| CYP3A4 substrate | - | 0.7712 | 77.12% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8101 | 81.01% |
| CYP3A4 inhibition | - | 0.9751 | 97.51% |
| CYP2C9 inhibition | - | 0.9291 | 92.91% |
| CYP2C19 inhibition | - | 0.9259 | 92.59% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.8975 | 89.75% |
| CYP2C8 inhibition | - | 0.9914 | 99.14% |
| CYP inhibitory promiscuity | - | 0.9928 | 99.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6220 | 62.20% |
| Carcinogenicity (trinary) | Non-required | 0.6798 | 67.98% |
| Eye corrosion | - | 0.6428 | 64.28% |
| Eye irritation | + | 0.9817 | 98.17% |
| Skin irritation | - | 0.7052 | 70.52% |
| Skin corrosion | - | 0.7550 | 75.50% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8628 | 86.28% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8975 | 89.75% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4506 | 45.06% |
| Acute Oral Toxicity (c) | III | 0.6878 | 68.78% |
| Estrogen receptor binding | - | 0.9602 | 96.02% |
| Androgen receptor binding | - | 0.9266 | 92.66% |
| Thyroid receptor binding | - | 0.9111 | 91.11% |
| Glucocorticoid receptor binding | - | 0.9268 | 92.68% |
| Aromatase binding | - | 0.8981 | 89.81% |
| PPAR gamma | - | 0.9300 | 93.00% |
| Honey bee toxicity | - | 0.9833 | 98.33% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9711 | 97.11% |
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 | 95.06% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.84% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.89% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.01% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.45% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.01% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.35% | 94.33% |
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