| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 10 | No |
Popular Name: Sulforaphane Sulforaphane
Find On: PubMed — Wikipedia — Google
CAS Numbers: 142825-10-3 , 155320-20-0 , 4478-93-7 , [142825-10-3] , [4478-93-7]
(R)-1-Isothiocyanato-4-(methylsulfinyl)butane
1-isothiocyanato-4-(methylsulfinyl)butane
4-isothiocyanatobutyl methyl (S)-sulfoxide
4-Methylsulfinylbutyl isothiocyanate
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.15 | 2.03 | -12.09 | 0 | 2 | 0 | 29 | 177.294 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Patent Database Links | EP1803468; US2007264248; US2008176942; WO2007131767; WO2007131973 | ChEBI |
| UniProt Database Links | NF2L2_BOVIN; NF2L2_HUMAN; NF2L2_MOUSE; NF2L2_RAT; PSB5_HUMAN | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80125-3-O | DU-145 (Prostate Carcinoma) (cluster #3 Of 9), Other | Other | 10000 | 0.70 | Functional ≤ 10μM |
| Z81020-8-O | HepG2 (Hepatoblastoma Cells) (cluster #8 Of 8), Other | Other | 4000 | 0.76 | Functional ≤ 10μM |
| Z81072-9-O | Jurkat (Acute Leukemic T-cells) (cluster #9 Of 10), Other | Other | 3800 | 0.76 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 10000 | 0.70 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 4000 | 0.76 | Functional ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 3800 | 0.76 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.