(2S)-2-ammonio-4-(carbamimidamidooxy)butanoate
| Internal ID | ce3596d1-8541-4ef0-a35b-f5daabba997d |
| 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-4-(diaminomethylideneamino)oxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 |
| InChI Key | FSBIGDSBMBYOPN-VKHMYHEASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H12N4O3 |
| Molecular Weight | 176.17 g/mol |
| Exact Mass | 176.09094026 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -4.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:405237 |
| (2S)-2-ammonio-4-(carbamimidamidooxy)butanoate |
| (2S)-2-azaniumyl-4-(carbamimidamidooxy)butanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9188 | 91.88% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7159 | 71.59% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9656 | 96.56% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein inhibitior | - | 0.9825 | 98.25% |
| P-glycoprotein substrate | - | 0.9259 | 92.59% |
| CYP3A4 substrate | - | 0.6241 | 62.41% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.8691 | 86.91% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.8701 | 87.01% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.8512 | 85.12% |
| CYP2C8 inhibition | - | 0.9641 | 96.41% |
| CYP inhibitory promiscuity | - | 0.9562 | 95.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5009 | 50.09% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | - | 0.8182 | 81.82% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.8911 | 89.11% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6219 | 62.19% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8498 | 84.98% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5994 | 59.94% |
| Acute Oral Toxicity (c) | III | 0.5097 | 50.97% |
| Estrogen receptor binding | - | 0.8378 | 83.78% |
| Androgen receptor binding | - | 0.8322 | 83.22% |
| Thyroid receptor binding | - | 0.8352 | 83.52% |
| Glucocorticoid receptor binding | - | 0.8104 | 81.04% |
| Aromatase binding | - | 0.8549 | 85.49% |
| PPAR gamma | - | 0.7205 | 72.05% |
| Honey bee toxicity | - | 0.8084 | 80.84% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.8796 | 87.96% |
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 | 96.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.70% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.21% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.08% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.57% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.54% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46224610 |
| NPASS | NPC60672 |
| ChEMBL | CHEMBL443732 |