2-Amino-3-cyclopropyl-butanoic acid
| Internal ID | cb740d7a-ecdd-4f2c-ab54-e923726f08f8 |
| 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-amino-3-cyclopropylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H13NO2/c1-4(5-2-3-5)6(8)7(9)10/h4-6H,2-3,8H2,1H3,(H,9,10)/t4?,6-/m0/s1 |
| InChI Key | NAKLBXVLJBZSIP-RZKHNPSRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H13NO2 |
| Molecular Weight | 143.18 g/mol |
| Exact Mass | 143.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| AKOS006349645 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.8702 | 87.02% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6899 | 68.99% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9676 | 96.76% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9412 | 94.12% |
| P-glycoprotein inhibitior | - | 0.9828 | 98.28% |
| P-glycoprotein substrate | - | 0.9681 | 96.81% |
| CYP3A4 substrate | - | 0.7321 | 73.21% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8051 | 80.51% |
| CYP3A4 inhibition | - | 0.9365 | 93.65% |
| CYP2C9 inhibition | - | 0.9339 | 93.39% |
| CYP2C19 inhibition | - | 0.9400 | 94.00% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.8351 | 83.51% |
| CYP2C8 inhibition | - | 0.9841 | 98.41% |
| CYP inhibitory promiscuity | - | 0.9893 | 98.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6993 | 69.93% |
| Eye corrosion | - | 0.9341 | 93.41% |
| Eye irritation | - | 0.6508 | 65.08% |
| Skin irritation | - | 0.6197 | 61.97% |
| Skin corrosion | + | 0.5828 | 58.28% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7917 | 79.17% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9260 | 92.60% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5137 | 51.37% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7444 | 74.44% |
| Acute Oral Toxicity (c) | III | 0.4221 | 42.21% |
| Estrogen receptor binding | - | 0.8241 | 82.41% |
| Androgen receptor binding | - | 0.7161 | 71.61% |
| Thyroid receptor binding | - | 0.8412 | 84.12% |
| Glucocorticoid receptor binding | - | 0.7893 | 78.93% |
| Aromatase binding | - | 0.9195 | 91.95% |
| PPAR gamma | - | 0.8238 | 82.38% |
| Honey bee toxicity | - | 0.9741 | 97.41% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.7563 | 75.63% |
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 | 98.80% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.94% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.23% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.57% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.31% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.94% | 96.47% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.33% | 95.58% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.38% | 94.45% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 80.85% | 98.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.60% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.03% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10701934 |
| LOTUS | LTS0067809 |
| wikiData | Q75065549 |