3-Ethylidene-L-azetidine-2-carboxylic acid
| Internal ID | 8558c5ec-21c5-423a-a80c-bdb1c08fc1e9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | (2S,3Z)-3-ethylideneazetidine-2-carboxylic acid |
| SMILES (Canonical) | CC=C1CNC1C(=O)O |
| SMILES (Isomeric) | C/C=C\1/CN[C@@H]1C(=O)O |
| InChI | InChI=1S/C6H9NO2/c1-2-4-3-7-5(4)6(8)9/h2,5,7H,3H2,1H3,(H,8,9)/b4-2-/t5-/m0/s1 |
| InChI Key | LCXPHUZMYBUAOG-PSRSYCBASA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C6H9NO2 |
| Molecular Weight | 127.14 g/mol |
| Exact Mass | 127.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -0.01 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 2-Azetidinecarboxylic acid, 3-ethylidene-, (S-(Z))- |
| 24695-12-3 |
| AKOS006381236 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.6539 | 65.39% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4537 | 45.37% |
| OATP2B1 inhibitior | - | 0.8468 | 84.68% |
| OATP1B1 inhibitior | + | 0.9390 | 93.90% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9683 | 96.83% |
| P-glycoprotein inhibitior | - | 0.9828 | 98.28% |
| P-glycoprotein substrate | - | 0.9585 | 95.85% |
| CYP3A4 substrate | - | 0.6892 | 68.92% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | - | 0.9859 | 98.59% |
| CYP2C9 inhibition | - | 0.8462 | 84.62% |
| CYP2C19 inhibition | - | 0.8621 | 86.21% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | - | 0.8356 | 83.56% |
| CYP2C8 inhibition | - | 0.9693 | 96.93% |
| CYP inhibitory promiscuity | - | 0.9805 | 98.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7926 | 79.26% |
| Carcinogenicity (trinary) | Non-required | 0.6524 | 65.24% |
| Eye corrosion | - | 0.9467 | 94.67% |
| Eye irritation | + | 0.8754 | 87.54% |
| Skin irritation | - | 0.6677 | 66.77% |
| Skin corrosion | - | 0.7813 | 78.13% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8570 | 85.70% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4758 | 47.58% |
| Acute Oral Toxicity (c) | III | 0.5977 | 59.77% |
| Estrogen receptor binding | - | 0.9307 | 93.07% |
| Androgen receptor binding | - | 0.8118 | 81.18% |
| Thyroid receptor binding | - | 0.8742 | 87.42% |
| Glucocorticoid receptor binding | - | 0.9450 | 94.50% |
| Aromatase binding | - | 0.8282 | 82.82% |
| PPAR gamma | - | 0.7538 | 75.38% |
| Honey bee toxicity | - | 0.9705 | 97.05% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.5355 | 53.55% |
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 | 90.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.33% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.11% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6449998 |
| LOTUS | LTS0141952 |
| wikiData | Q105150048 |