beta-Lysinamide
| Internal ID | 87d69bd3-088a-4cf7-a2b8-a1e785754d51 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | (3R)-3,6-diaminohexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H15N3O/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m1/s1 |
| InChI Key | YHADRABFJIUKLA-RXMQYKEDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C6H15N3O |
| Molecular Weight | 145.20 g/mol |
| Exact Mass | 145.121512110 g/mol |
| Topological Polar Surface Area (TPSA) | 95.10 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -1.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (3R)-3,6-diaminohexanamide |
| D-beta-Lysinamide |
| 145763-32-2 |
| DTXSID50163154 |
| RefChem:119445 |
| DTXCID7085645 |
| Hexanamide, 3,6-diamino-, (R)- |
| AKOS006349782 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9194 | 91.94% |
| Caco-2 | - | 0.6768 | 67.68% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4932 | 49.32% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9750 | 97.50% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein inhibitior | - | 0.9801 | 98.01% |
| P-glycoprotein substrate | - | 0.8816 | 88.16% |
| CYP3A4 substrate | - | 0.6840 | 68.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7228 | 72.28% |
| CYP3A4 inhibition | - | 0.9714 | 97.14% |
| CYP2C9 inhibition | - | 0.9237 | 92.37% |
| CYP2C19 inhibition | - | 0.9390 | 93.90% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.6917 | 69.17% |
| CYP2C8 inhibition | - | 0.9841 | 98.41% |
| CYP inhibitory promiscuity | - | 0.8908 | 89.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6898 | 68.98% |
| Eye corrosion | - | 0.7496 | 74.96% |
| Eye irritation | - | 0.4931 | 49.31% |
| Skin irritation | - | 0.7758 | 77.58% |
| Skin corrosion | - | 0.8830 | 88.30% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6797 | 67.97% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9140 | 91.40% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4548 | 45.48% |
| Acute Oral Toxicity (c) | III | 0.7498 | 74.98% |
| Estrogen receptor binding | - | 0.9456 | 94.56% |
| Androgen receptor binding | - | 0.8128 | 81.28% |
| Thyroid receptor binding | - | 0.8051 | 80.51% |
| Glucocorticoid receptor binding | - | 0.6653 | 66.53% |
| Aromatase binding | - | 0.8591 | 85.91% |
| PPAR gamma | - | 0.7506 | 75.06% |
| Honey bee toxicity | - | 0.9489 | 94.89% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.9514 | 95.14% |
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 | 94.92% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.91% | 96.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.35% | 93.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.81% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.54% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.54% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.77% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.88% | 87.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.89% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.31% | 100.00% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 80.01% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 126879 |
| LOTUS | LTS0159566 |
| wikiData | Q83032007 |