(2S)-2-azaniumyl-5-(carbamoylamino)pentanoate
| Internal ID | 1071230a-6e02-4cd0-8391-a21e0e474d85 |
| 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-5-(carbamoylamino)pentanoate |
| SMILES (Canonical) | C(CC(C(=O)[O-])[NH3+])CNC(=O)N |
| SMILES (Isomeric) | C(C[C@@H](C(=O)[O-])[NH3+])CNC(=O)N |
| InChI | InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 |
| InChI Key | RHGKLRLOHDJJDR-BYPYZUCNSA-N |
| Popularity | 214 references in papers |
| Molecular Formula | C6H13N3O3 |
| Molecular Weight | 175.19 g/mol |
| Exact Mass | 175.09569129 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -3.60 |
| Atomic LogP (AlogP) | -3.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (2S)-2-azaniumyl-5-(carbamoylamino)pentanoate |
| gamma-ureidonorvaline |
| L-citrulline zwitterion |
| CHEBI:57743 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8270 | 82.70% |
| Caco-2 | - | 0.9364 | 93.64% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5081 | 50.81% |
| OATP2B1 inhibitior | - | 0.8460 | 84.60% |
| OATP1B1 inhibitior | + | 0.9686 | 96.86% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9708 | 97.08% |
| P-glycoprotein inhibitior | - | 0.9881 | 98.81% |
| P-glycoprotein substrate | - | 0.5526 | 55.26% |
| CYP3A4 substrate | - | 0.6422 | 64.22% |
| CYP2C9 substrate | + | 0.5895 | 58.95% |
| CYP2D6 substrate | - | 0.8318 | 83.18% |
| CYP3A4 inhibition | - | 0.9037 | 90.37% |
| CYP2C9 inhibition | - | 0.8944 | 89.44% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | - | 0.9092 | 90.92% |
| CYP2C8 inhibition | - | 0.9874 | 98.74% |
| CYP inhibitory promiscuity | - | 0.9630 | 96.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6932 | 69.32% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9686 | 96.86% |
| Skin irritation | - | 0.7983 | 79.83% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7117 | 71.17% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9272 | 92.72% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6983 | 69.83% |
| Acute Oral Toxicity (c) | III | 0.5444 | 54.44% |
| Estrogen receptor binding | - | 0.9131 | 91.31% |
| Androgen receptor binding | - | 0.7813 | 78.13% |
| Thyroid receptor binding | - | 0.8292 | 82.92% |
| Glucocorticoid receptor binding | - | 0.8897 | 88.97% |
| Aromatase binding | - | 0.9141 | 91.41% |
| PPAR gamma | - | 0.7813 | 78.13% |
| Honey bee toxicity | - | 0.9057 | 90.57% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.9051 | 90.51% |
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 | 97.36% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.91% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.49% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.21% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.59% | 98.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.51% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.13% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.26% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.89% | 85.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.83% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.33% | 91.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.11% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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