1-Isothiocyanato-5-(methylthio)pentane; S-Oxide
AlkaPlorer ID: AK303104
Synonym: 1-Isothiocyanato-5-(methylsulfinyl)pentane, Alyssin
IUPAC Name: 1-isothiocyanato-5-methylsulfinylpentane
Structure
SMILES: CS(=O)CCCCCN=C=S
InChI: InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3
InChIKey: IUUQPVQTAUKPPB-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Alyssum | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 191.32100000000003
TPSA？: 29.43
MolLogP？: 1.638
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Keap1/Nrf2 | IC50 | 100000.0 | nM | 10.1016/j.bmc.2018.12.026 |
| None | No relevant target | LogD | 3.12 | None | 10.1016/j.bmc.2018.12.026 |
| None | No relevant target | Solubility | 458000.0 | nM | 10.1016/j.bmc.2018.12.026 |
| None | Unchecked | FC | 0.35 | None | 10.1016/j.bmc.2018.12.026 |
| None | Unchecked | IC50 | 79432.82 | nM | 10.1016/j.bmc.2018.12.026 |