(3S)-3-(prop-1-en-2-ylamino)azepan-2-one
| Internal ID | b6a3867f-596e-400e-9a67-c98d5b20104c |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | (3S)-3-(prop-1-en-2-ylamino)azepan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16N2O/c1-7(2)11-8-5-3-4-6-10-9(8)12/h8,11H,1,3-6H2,2H3,(H,10,12)/t8-/m0/s1 |
| InChI Key | WRABZUCKFZQQSB-QMMMGPOBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H16N2O |
| Molecular Weight | 168.24 g/mol |
| Exact Mass | 168.126263138 g/mol |
| Topological Polar Surface Area (TPSA) | 41.10 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9400 | 94.00% |
| Caco-2 | + | 0.5388 | 53.88% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4671 | 46.71% |
| OATP2B1 inhibitior | - | 0.8374 | 83.74% |
| OATP1B1 inhibitior | + | 0.9560 | 95.60% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | - | 0.9815 | 98.15% |
| P-glycoprotein substrate | - | 0.8190 | 81.90% |
| CYP3A4 substrate | - | 0.5660 | 56.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7462 | 74.62% |
| CYP3A4 inhibition | - | 0.8660 | 86.60% |
| CYP2C9 inhibition | - | 0.8401 | 84.01% |
| CYP2C19 inhibition | - | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.9181 | 91.81% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | - | 0.9761 | 97.61% |
| CYP inhibitory promiscuity | - | 0.9189 | 91.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5911 | 59.11% |
| Eye corrosion | - | 0.9191 | 91.91% |
| Eye irritation | + | 0.7584 | 75.84% |
| Skin irritation | - | 0.7291 | 72.91% |
| Skin corrosion | - | 0.9124 | 91.24% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6843 | 68.43% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7010 | 70.10% |
| Acute Oral Toxicity (c) | III | 0.7108 | 71.08% |
| Estrogen receptor binding | - | 0.9317 | 93.17% |
| Androgen receptor binding | - | 0.8246 | 82.46% |
| Thyroid receptor binding | - | 0.7270 | 72.70% |
| Glucocorticoid receptor binding | - | 0.8622 | 86.22% |
| Aromatase binding | - | 0.7101 | 71.01% |
| PPAR gamma | - | 0.6682 | 66.82% |
| Honey bee toxicity | - | 0.9535 | 95.35% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.4547 | 45.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.74% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.86% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.53% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.82% | 93.04% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 83.85% | 98.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.61% | 85.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.32% | 92.88% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.63% | 91.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.08% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.72% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163115031 |
| LOTUS | LTS0244848 |
| wikiData | Q105311114 |