2-Azaniumylhexanoate
| Internal ID | cc881c9d-dabf-486a-9528-e5308e21c50d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-azaniumylhexanoate |
| SMILES (Canonical) | CCCCC(C(=O)[O-])[NH3+] |
| SMILES (Isomeric) | CCCCC(C(=O)[O-])[NH3+] |
| InChI | InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) |
| InChI Key | LRQKBLKVPFOOQJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C6H13NO2 |
| Molecular Weight | 131.17 g/mol |
| Exact Mass | 131.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| ammoniohexanoate |
| 2-ammoniohexanoate |
| Dl-alpha-amino-n-caproic acid |
| A821400 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.7185 | 71.85% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5589 | 55.89% |
| OATP2B1 inhibitior | - | 0.8402 | 84.02% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.8777 | 87.77% |
| CYP3A4 substrate | - | 0.6625 | 66.25% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8406 | 84.06% |
| CYP3A4 inhibition | - | 0.9679 | 96.79% |
| CYP2C9 inhibition | - | 0.8993 | 89.93% |
| CYP2C19 inhibition | - | 0.8804 | 88.04% |
| CYP2D6 inhibition | - | 0.8623 | 86.23% |
| CYP1A2 inhibition | - | 0.5109 | 51.09% |
| CYP2C8 inhibition | - | 0.9878 | 98.78% |
| CYP inhibitory promiscuity | - | 0.8875 | 88.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6958 | 69.58% |
| Eye corrosion | - | 0.6554 | 65.54% |
| Eye irritation | - | 0.5060 | 50.60% |
| Skin irritation | + | 0.5416 | 54.16% |
| Skin corrosion | + | 0.8661 | 86.61% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7583 | 75.83% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8666 | 86.66% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.6458 | 64.58% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5652 | 56.52% |
| Acute Oral Toxicity (c) | III | 0.5398 | 53.98% |
| Estrogen receptor binding | - | 0.9121 | 91.21% |
| Androgen receptor binding | - | 0.7859 | 78.59% |
| Thyroid receptor binding | - | 0.8746 | 87.46% |
| Glucocorticoid receptor binding | - | 0.8747 | 87.47% |
| Aromatase binding | - | 0.9297 | 92.97% |
| PPAR gamma | - | 0.8589 | 85.89% |
| Honey bee toxicity | - | 0.9858 | 98.58% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 94.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.76% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.50% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.59% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.84% | 96.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.78% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.07% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.02% | 91.81% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.78% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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