(2S)-6-amino-2-azaniumylhexanoate
| Internal ID | 30499c89-333e-4e55-a12d-e14183190b59 |
| 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)-6-amino-2-azaniumylhexanoate |
| SMILES (Canonical) | C(CCN)CC(C(=O)[O-])[NH3+] |
| SMILES (Isomeric) | C(CCN)C[C@@H](C(=O)[O-])[NH3+] |
| InChI | InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 |
| InChI Key | KDXKERNSBIXSRK-YFKPBYRVSA-N |
| Popularity | 191 references in papers |
| Molecular Formula | C6H14N2O2 |
| Molecular Weight | 146.19 g/mol |
| Exact Mass | 146.105527694 g/mol |
| Topological Polar Surface Area (TPSA) | 93.80 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -2.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| L-lysine zwitterion |
| CHEBI:133538 |
| (2S)-6-amino-2-azaniumylhexanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9133 | 91.33% |
| Caco-2 | - | 0.9010 | 90.10% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6429 | 64.29% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.9705 | 97.05% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9266 | 92.66% |
| P-glycoprotein inhibitior | - | 0.9870 | 98.70% |
| P-glycoprotein substrate | - | 0.8749 | 87.49% |
| CYP3A4 substrate | - | 0.6710 | 67.10% |
| CYP2C9 substrate | - | 0.6049 | 60.49% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | - | 0.9529 | 95.29% |
| CYP2C9 inhibition | - | 0.9501 | 95.01% |
| CYP2C19 inhibition | - | 0.9529 | 95.29% |
| CYP2D6 inhibition | - | 0.9618 | 96.18% |
| CYP1A2 inhibition | - | 0.9016 | 90.16% |
| CYP2C8 inhibition | - | 0.9873 | 98.73% |
| CYP inhibitory promiscuity | - | 0.9686 | 96.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6370 | 63.70% |
| Eye corrosion | - | 0.9017 | 90.17% |
| Eye irritation | - | 0.6465 | 64.65% |
| Skin irritation | - | 0.6264 | 62.64% |
| Skin corrosion | + | 0.5099 | 50.99% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7514 | 75.14% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9293 | 92.93% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5687 | 56.87% |
| Acute Oral Toxicity (c) | III | 0.5024 | 50.24% |
| Estrogen receptor binding | - | 0.9116 | 91.16% |
| Androgen receptor binding | - | 0.7722 | 77.22% |
| Thyroid receptor binding | - | 0.8534 | 85.34% |
| Glucocorticoid receptor binding | - | 0.7479 | 74.79% |
| Aromatase binding | - | 0.9028 | 90.28% |
| PPAR gamma | - | 0.7372 | 73.72% |
| Honey bee toxicity | - | 0.9269 | 92.69% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.9087 | 90.87% |
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 | 95.47% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.68% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.21% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.41% | 93.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.69% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.89% | 91.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.70% | 91.38% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.51% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.00% | 94.45% |
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compound!
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