(3-Amino-3-carboxypropyl)-methylimino-oxidoazanium
| Internal ID | e71a2d4f-eb35-45a8-b9dd-9a0ade441f9a |
| 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 | (3-amino-3-carboxypropyl)-methylimino-oxidoazanium |
| SMILES (Canonical) | CN=[N+](CCC(C(=O)O)N)[O-] |
| SMILES (Isomeric) | CN=[N+](CCC(C(=O)O)N)[O-] |
| InChI | InChI=1S/C5H11N3O3/c1-7-8(11)3-2-4(6)5(9)10/h4H,2-3,6H2,1H3,(H,9,10) |
| InChI Key | KFZWEFIJHQUPCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H11N3O3 |
| Molecular Weight | 161.16 g/mol |
| Exact Mass | 161.08004122 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -0.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5640 | 56.40% |
| Caco-2 | - | 0.7975 | 79.75% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.5523 | 55.23% |
| OATP2B1 inhibitior | - | 0.8424 | 84.24% |
| OATP1B1 inhibitior | + | 0.9617 | 96.17% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9691 | 96.91% |
| P-glycoprotein inhibitior | - | 0.9884 | 98.84% |
| P-glycoprotein substrate | - | 0.9395 | 93.95% |
| CYP3A4 substrate | - | 0.6783 | 67.83% |
| CYP2C9 substrate | - | 0.6055 | 60.55% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.9431 | 94.31% |
| CYP2C9 inhibition | - | 0.8617 | 86.17% |
| CYP2C19 inhibition | - | 0.8600 | 86.00% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.8621 | 86.21% |
| CYP2C8 inhibition | - | 0.9789 | 97.89% |
| CYP inhibitory promiscuity | - | 0.9908 | 99.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Danger | 0.4590 | 45.90% |
| Eye corrosion | - | 0.9654 | 96.54% |
| Eye irritation | - | 0.9740 | 97.40% |
| Skin irritation | - | 0.7502 | 75.02% |
| Skin corrosion | - | 0.9159 | 91.59% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8106 | 81.06% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8301 | 83.01% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7067 | 70.67% |
| Acute Oral Toxicity (c) | III | 0.5772 | 57.72% |
| Estrogen receptor binding | - | 0.7932 | 79.32% |
| Androgen receptor binding | - | 0.8410 | 84.10% |
| Thyroid receptor binding | - | 0.7168 | 71.68% |
| Glucocorticoid receptor binding | - | 0.7117 | 71.17% |
| Aromatase binding | - | 0.8434 | 84.34% |
| PPAR gamma | - | 0.7841 | 78.41% |
| Honey bee toxicity | - | 0.9594 | 95.94% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.8061 | 80.61% |
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 | 96.36% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.11% | 92.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.23% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.69% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.64% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.02% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.79% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.55% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.67% | 94.33% |
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 | 21107345 |
| LOTUS | LTS0167113 |
| wikiData | Q104170254 |