3-(Isoxazolin-5-on-4-yl)alanine
| Internal ID | d6eeacce-5899-4cea-931b-5b9339c8f1e5 |
| 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)-2-amino-3-(5-oxo-4H-1,2-oxazol-4-yl)propanoic acid |
| SMILES (Canonical) | C1=NOC(=O)C1CC(C(=O)O)N |
| SMILES (Isomeric) | C1=NOC(=O)C1C[C@@H](C(=O)O)N |
| InChI | InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2-4H,1,7H2,(H,9,10)/t3?,4-/m0/s1 |
| InChI Key | DSRNQMBIRIOZNG-BKLSDQPFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H8N2O4 |
| Molecular Weight | 172.14 g/mol |
| Exact Mass | 172.04840674 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -1.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 3-(isoxazolin-5-on-4-yl)alanine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8658 | 86.58% |
| Caco-2 | - | 0.9126 | 91.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4685 | 46.85% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9594 | 95.94% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9616 | 96.16% |
| P-glycoprotein inhibitior | - | 0.9876 | 98.76% |
| P-glycoprotein substrate | - | 0.9528 | 95.28% |
| CYP3A4 substrate | - | 0.7017 | 70.17% |
| CYP2C9 substrate | + | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.7991 | 79.91% |
| CYP3A4 inhibition | - | 0.9328 | 93.28% |
| CYP2C9 inhibition | - | 0.8963 | 89.63% |
| CYP2C19 inhibition | - | 0.8918 | 89.18% |
| CYP2D6 inhibition | - | 0.9210 | 92.10% |
| CYP1A2 inhibition | - | 0.8696 | 86.96% |
| CYP2C8 inhibition | - | 0.9228 | 92.28% |
| CYP inhibitory promiscuity | - | 0.9966 | 99.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5552 | 55.52% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | - | 0.7710 | 77.10% |
| Skin irritation | - | 0.7483 | 74.83% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7421 | 74.21% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7394 | 73.94% |
| skin sensitisation | - | 0.8269 | 82.69% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6797 | 67.97% |
| Acute Oral Toxicity (c) | III | 0.5057 | 50.57% |
| Estrogen receptor binding | - | 0.8351 | 83.51% |
| Androgen receptor binding | - | 0.7639 | 76.39% |
| Thyroid receptor binding | - | 0.8822 | 88.22% |
| Glucocorticoid receptor binding | - | 0.7648 | 76.48% |
| Aromatase binding | - | 0.8051 | 80.51% |
| PPAR gamma | - | 0.8324 | 83.24% |
| Honey bee toxicity | - | 0.9698 | 96.98% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.7589 | 75.89% |
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 | 93.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.18% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.54% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.25% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22858055 |
| LOTUS | LTS0213109 |
| wikiData | Q104987976 |