beta-Ureidoalanine
| Internal ID | 29a60333-16f7-42c2-89aa-435685201799 |
| 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-azaniumyl-3-(carbamoylamino)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 |
| InChI Key | GZYFIMLSHBLMKF-REOHCLBHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C4H9N3O3 |
| Molecular Weight | 147.13 g/mol |
| Exact Mass | 147.06439116 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -3.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (2S)-2-amino-3-(carbamoylamino)propanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9221 | 92.21% |
| Caco-2 | - | 0.9536 | 95.36% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4825 | 48.25% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9719 | 97.19% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | - | 0.9873 | 98.73% |
| P-glycoprotein substrate | - | 0.8715 | 87.15% |
| CYP3A4 substrate | - | 0.7256 | 72.56% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.9180 | 91.80% |
| CYP2C9 inhibition | - | 0.9201 | 92.01% |
| CYP2C19 inhibition | - | 0.9129 | 91.29% |
| CYP2D6 inhibition | - | 0.9614 | 96.14% |
| CYP1A2 inhibition | - | 0.9305 | 93.05% |
| CYP2C8 inhibition | - | 0.9867 | 98.67% |
| CYP inhibitory promiscuity | - | 0.9903 | 99.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6993 | 69.93% |
| Eye corrosion | - | 0.9712 | 97.12% |
| Eye irritation | - | 0.8890 | 88.90% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8638 | 86.38% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6959 | 69.59% |
| Acute Oral Toxicity (c) | III | 0.5809 | 58.09% |
| Estrogen receptor binding | - | 0.9501 | 95.01% |
| Androgen receptor binding | - | 0.8627 | 86.27% |
| Thyroid receptor binding | - | 0.8333 | 83.33% |
| Glucocorticoid receptor binding | - | 0.7963 | 79.63% |
| Aromatase binding | - | 0.9177 | 91.77% |
| PPAR gamma | - | 0.8779 | 87.79% |
| Honey bee toxicity | - | 0.8389 | 83.89% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.8771 | 87.71% |
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 | 97.90% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.26% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.51% | 96.95% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 84.03% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.87% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.74% | 83.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.79% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.63% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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