(2S)-2-azaniumyl-3-cyclopropylpropanoate
| Internal ID | 9e75bd27-dc99-4f94-bdde-4b49c4d5ddce |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | (2S)-2-azaniumyl-3-cyclopropylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H11NO2/c7-5(6(8)9)3-4-1-2-4/h4-5H,1-3,7H2,(H,8,9)/t5-/m0/s1 |
| InChI Key | XGUXJMWPVJQIHI-YFKPBYRVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H11NO2 |
| Molecular Weight | 129.16 g/mol |
| Exact Mass | 129.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | - | 0.8930 | 89.30% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4710 | 47.10% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9658 | 96.58% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9171 | 91.71% |
| P-glycoprotein inhibitior | - | 0.9870 | 98.70% |
| P-glycoprotein substrate | - | 0.9454 | 94.54% |
| CYP3A4 substrate | - | 0.6780 | 67.80% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8289 | 82.89% |
| CYP3A4 inhibition | - | 0.9730 | 97.30% |
| CYP2C9 inhibition | - | 0.9374 | 93.74% |
| CYP2C19 inhibition | - | 0.8997 | 89.97% |
| CYP2D6 inhibition | - | 0.8898 | 88.98% |
| CYP1A2 inhibition | - | 0.7168 | 71.68% |
| CYP2C8 inhibition | - | 0.9740 | 97.40% |
| CYP inhibitory promiscuity | - | 0.9112 | 91.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6870 | 68.70% |
| Eye corrosion | - | 0.7258 | 72.58% |
| Eye irritation | - | 0.5598 | 55.98% |
| Skin irritation | + | 0.5942 | 59.42% |
| Skin corrosion | + | 0.6377 | 63.77% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8304 | 83.04% |
| Micronuclear | - | 0.5326 | 53.26% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.9122 | 91.22% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5672 | 56.72% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6887 | 68.87% |
| Acute Oral Toxicity (c) | II | 0.4385 | 43.85% |
| Estrogen receptor binding | - | 0.8510 | 85.10% |
| Androgen receptor binding | - | 0.8450 | 84.50% |
| Thyroid receptor binding | - | 0.8531 | 85.31% |
| Glucocorticoid receptor binding | - | 0.8219 | 82.19% |
| Aromatase binding | - | 0.8858 | 88.58% |
| PPAR gamma | - | 0.8132 | 81.32% |
| Honey bee toxicity | - | 0.8677 | 86.77% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.7176 | 71.76% |
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 | 94.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.54% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.67% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.88% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.48% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.28% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.66% | 91.11% |
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 | 6951382 |
| LOTUS | LTS0016261 |
| wikiData | Q72460639 |