3,3-Dimethylaziridine-2-carboxylic acid
| Internal ID | 3adbde8c-cf2e-44ab-8ac5-d844d0efad38 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 3,3-dimethylaziridine-2-carboxylic acid |
| SMILES (Canonical) | CC1(C(N1)C(=O)O)C |
| SMILES (Isomeric) | CC1(C(N1)C(=O)O)C |
| InChI | InChI=1S/C5H9NO2/c1-5(2)3(6-5)4(7)8/h3,6H,1-2H3,(H,7,8) |
| InChI Key | LQNRQHXPYZSWHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H9NO2 |
| Molecular Weight | 115.13 g/mol |
| Exact Mass | 115.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 59.20 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 35574-32-4 |
| SCHEMBL10943324 |
| AKOS006356101 |
| 3,3-Dimethylaziridine-2-carboxylicacid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9451 | 94.51% |
| Caco-2 | - | 0.6567 | 65.67% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5260 | 52.60% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9597 | 95.97% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9480 | 94.80% |
| P-glycoprotein inhibitior | - | 0.9802 | 98.02% |
| P-glycoprotein substrate | - | 0.9698 | 96.98% |
| CYP3A4 substrate | - | 0.6850 | 68.50% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8159 | 81.59% |
| CYP3A4 inhibition | - | 0.9322 | 93.22% |
| CYP2C9 inhibition | - | 0.8345 | 83.45% |
| CYP2C19 inhibition | - | 0.8901 | 89.01% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.7072 | 70.72% |
| CYP2C8 inhibition | - | 0.9880 | 98.80% |
| CYP inhibitory promiscuity | - | 0.9646 | 96.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7126 | 71.26% |
| Carcinogenicity (trinary) | Non-required | 0.6946 | 69.46% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | + | 0.9402 | 94.02% |
| Skin irritation | - | 0.6192 | 61.92% |
| Skin corrosion | - | 0.8043 | 80.43% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8303 | 83.03% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8600 | 86.00% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5842 | 58.42% |
| Acute Oral Toxicity (c) | III | 0.6145 | 61.45% |
| Estrogen receptor binding | - | 0.9309 | 93.09% |
| Androgen receptor binding | - | 0.9042 | 90.42% |
| Thyroid receptor binding | - | 0.8903 | 89.03% |
| Glucocorticoid receptor binding | - | 0.9067 | 90.67% |
| Aromatase binding | - | 0.8976 | 89.76% |
| PPAR gamma | - | 0.8807 | 88.07% |
| Honey bee toxicity | - | 0.9518 | 95.18% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.8145 | 81.45% |
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 | 95.84% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.13% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.79% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.95% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 55287082 |
| LOTUS | LTS0049337 |
| wikiData | Q104171215 |