Hexahydro-2H-azepin-2-one; OH-form
AlkaPlorer ID: AK003771
Synonym: None
IUPAC Name: azepan-2-one
Structure
SMILES: OC1=NCCCCC1
InChI: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChIKey: JBKVHLHDHHXQEQ-UHFFFAOYSA-N
Reference
PubChem CID: 7768
CAS: 105-60-2
LOTUS: LTS0159712
NPASS: NPC111686
COCONUT: CNP0157959
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tricholoma matsutake | Tricholoma | Tricholomataceae | Agaricales | Agaricomycetes | Basidiomycota | Fungi | Eukaryota |
| Fagopyrum esculentum | Fagopyrum | Polygonaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 113.16
TPSA？: 32.59
MolLogP？: 1.5169
Number of H-Donors: 1
Number of H-Acceptors: 1
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | Mus musculus | ED50 | 300.0 | mg.kg-1 | 10.1021/jm960561u |
| Rattus norvegicus | GABA-A receptor; anion channel | IC50 | 17400000.0 | nM | 10.1021/jm960561u |
| None | ADMET | k2 | 3.21 | M-1 s-1 | 10.1021/jm000921k |
| None | ADMET | PI | 1.0 | None | 10.1021/jm960561u |
| None | ADMET | TD50 | 300.0 | mg kg-1 | 10.1021/jm960561u |
| None | Erythroleukemia cell line | Benzidine positive cells | 82.0 | % | 10.1021/jm00141a016 |
| None | Erythroleukemia cell line | Cell growth | 81.0 | % | 10.1021/jm00141a016 |
| None | Erythroleukemia cell line | Cell growth | 95.0 | % | 10.1021/jm00141a016 |
| None | Erythroleukemia cell line | Concentration | 20.0 | mM | 10.1021/jm00141a016 |
| None | No relevant target | LogD7.4 | -0.08 | None | 10.6019/CHEMBL3301361 |
| None | Unchecked | Anticonvulsant activity | nan | None | 10.1016/s0960-894x(03)00535-3 |