(2S,4R)-2-(2-methylpropyl)azetidine-2,4-dicarboxylic acid
| Internal ID | e0b1a3c3-ce09-4fbf-b59b-c934922c82d0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S,4R)-2-(2-methylpropyl)azetidine-2,4-dicarboxylic acid |
| SMILES (Canonical) | CC(C)CC1(CC(N1)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CC(C)C[C@]1(C[C@@H](N1)C(=O)O)C(=O)O |
| InChI | InChI=1S/C9H15NO4/c1-5(2)3-9(8(13)14)4-6(10-9)7(11)12/h5-6,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6-,9+/m1/s1 |
| InChI Key | BRLJOWJJTKGZNJ-MUWHJKNJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H15NO4 |
| Molecular Weight | 201.22 g/mol |
| Exact Mass | 201.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8613 | 86.13% |
| Caco-2 | - | 0.7507 | 75.07% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4990 | 49.90% |
| OATP2B1 inhibitior | - | 0.8408 | 84.08% |
| OATP1B1 inhibitior | + | 0.9625 | 96.25% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9544 | 95.44% |
| P-glycoprotein inhibitior | - | 0.9736 | 97.36% |
| P-glycoprotein substrate | - | 0.8095 | 80.95% |
| CYP3A4 substrate | - | 0.6262 | 62.62% |
| CYP2C9 substrate | - | 0.5656 | 56.56% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.9692 | 96.92% |
| CYP2C9 inhibition | - | 0.8928 | 89.28% |
| CYP2C19 inhibition | - | 0.8783 | 87.83% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | - | 0.8729 | 87.29% |
| CYP2C8 inhibition | - | 0.9886 | 98.86% |
| CYP inhibitory promiscuity | - | 0.9939 | 99.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6443 | 64.43% |
| Eye corrosion | - | 0.9682 | 96.82% |
| Eye irritation | + | 0.6738 | 67.38% |
| Skin irritation | - | 0.7548 | 75.48% |
| Skin corrosion | - | 0.8408 | 84.08% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8591 | 85.91% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8385 | 83.85% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5243 | 52.43% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4918 | 49.18% |
| Acute Oral Toxicity (c) | III | 0.6292 | 62.92% |
| Estrogen receptor binding | - | 0.8568 | 85.68% |
| Androgen receptor binding | - | 0.6446 | 64.46% |
| Thyroid receptor binding | - | 0.8111 | 81.11% |
| Glucocorticoid receptor binding | - | 0.8604 | 86.04% |
| Aromatase binding | - | 0.7242 | 72.42% |
| PPAR gamma | - | 0.7110 | 71.10% |
| Honey bee toxicity | - | 0.9495 | 94.95% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.6898 | 68.98% |
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 | 97.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.48% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.70% | 83.82% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.31% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.90% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.96% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.79% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.91% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.39% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101346192 |
| LOTUS | LTS0247406 |
| wikiData | Q105130279 |