(1E)-1-(hydroxyimino)-3-(methylsulfanyl)propan-2-one
AlkaPlorer ID: AK319319
Synonym: None
IUPAC Name: (1Z)-1-hydroxyimino-3-methylsulfanylpropan-2-one
Structure
SMILES: CSCC(=O)/C=N/O
InChI: InChI=1S/C4H7NO2S/c1-8-3-4(6)2-5-7/h2,7H,3H2,1H3/b5-2+
InChIKey: UJQBJDWFMFBDLF-GORDUTHDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Paederia scandens | Paederia | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 133.172
TPSA？: 49.66
MolLogP？: 0.3785
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cavia porcellus | Cavia porcellus | pKb | 13.0 | None | 10.1021/jm00399a012 |
| Rattus norvegicus | Rattus norvegicus | LD50 | 1000.0 | mg.kg-1 | 10.1021/jm00399a012 |
| None | ADMET | K1 | 24.5 | M-1 s-1 | 10.1021/jm00399a012 |
| None | ADMET | K2 | 160.0 | M-1 min-1 | 10.1021/jm00399a012 |
| None | ADMET | K2 | 162.1 | M-1 min-1 | 10.1021/jm00399a012 |
| None | ADMET | K2 | 192.7 | M-1 min-1 | 10.1021/jm00399a012 |
| None | ADMET | K eff | 66.0 | M-1 min-1 | 10.1021/jm00399a012 |
| None | ADMET | K eff | 66.6 | M-1 min-1 | 10.1021/jm00399a012 |
| None | ADMET | K eff | 79.2 | M-1 min-1 | 10.1021/jm00399a012 |
| None | ADMET | Protective index | 8.4 | None | 10.1021/jm00399a012 |
| None | NON-PROTEIN TARGET | Sign free dose | 50.0 | mg kg-1 | 10.1021/jm00399a012 |
| None | No relevant target | LogD | 8.16 | None | 10.1021/jm00399a012 |
| None | No relevant target | pKa | 8.16 | None | 10.1021/jm00399a012 |