N,N,N-trimethylglycinium
| Internal ID | 5e485ce4-d195-46ab-aa72-97c8bcde885f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | carboxymethyl(trimethyl)azanium |
| SMILES (Canonical) | C[N+](C)(C)CC(=O)O |
| SMILES (Isomeric) | C[N+](C)(C)CC(=O)O |
| InChI | InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1 |
| InChI Key | KWIUHFFTVRNATP-UHFFFAOYSA-O |
| Popularity | 5,667 references in papers |
| Molecular Formula | C5H12NO2+ |
| Molecular Weight | 118.15 g/mol |
| Exact Mass | 118.086803626 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Cystadane |
| N,N,N-trimethylglycinium |
| carboxymethyl(trimethyl)azanium |
| Loramine AMB-13 |
| 6640-00-2 |
| CHEBI:41139 |
| Aminocoat |
| carboxy-N,N,N-trimethylmethanaminium |
| Greenstim |
| FinnStim |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9515 | 95.15% |
| Caco-2 | + | 0.8483 | 84.83% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5947 | 59.47% |
| OATP2B1 inhibitior | - | 0.8666 | 86.66% |
| OATP1B1 inhibitior | + | 0.9596 | 95.96% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9602 | 96.02% |
| P-glycoprotein inhibitior | - | 0.9820 | 98.20% |
| P-glycoprotein substrate | - | 0.9899 | 98.99% |
| CYP3A4 substrate | - | 0.8064 | 80.64% |
| CYP2C9 substrate | - | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8334 | 83.34% |
| CYP3A4 inhibition | - | 0.9854 | 98.54% |
| CYP2C9 inhibition | - | 0.9644 | 96.44% |
| CYP2C19 inhibition | - | 0.9578 | 95.78% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.9401 | 94.01% |
| CYP2C8 inhibition | - | 0.9878 | 98.78% |
| CYP inhibitory promiscuity | - | 0.9928 | 99.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.6588 | 65.88% |
| Eye corrosion | + | 0.7314 | 73.14% |
| Eye irritation | + | 0.9894 | 98.94% |
| Skin irritation | + | 0.5396 | 53.96% |
| Skin corrosion | + | 0.7972 | 79.72% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8423 | 84.23% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.9250 | 92.50% |
| skin sensitisation | - | 0.9080 | 90.80% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.5608 | 56.08% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6620 | 66.20% |
| Acute Oral Toxicity (c) | III | 0.7786 | 77.86% |
| Estrogen receptor binding | - | 0.9600 | 96.00% |
| Androgen receptor binding | - | 0.9026 | 90.26% |
| Thyroid receptor binding | - | 0.9060 | 90.60% |
| Glucocorticoid receptor binding | - | 0.8828 | 88.28% |
| Aromatase binding | - | 0.8742 | 87.42% |
| PPAR gamma | - | 0.9238 | 92.38% |
| Honey bee toxicity | - | 0.9942 | 99.42% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.9336 | 93.36% |
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 | 89.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.76% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.68% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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