NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
Compoundphenethylisothiocyanate
NPACT-IdNPACT01292
IUPAC-
Synonyms2-Phenylethyl isothiocyanate;Phenylethyl isothiocyanate;Phenethyl mustard oil;Phenylaethylsenfoel;2-isothiocyanatoethylbenzene;Benzene, (2-isothiocyanatoethyl)-;(2-Isothiocyanatoethyl)benzene;Phenylethyl mustard oil;beta-Phenethyl isothiocyanate;
PubChem Id16741
ClassOrganic chemical
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsERK1/2 |   All | 
Properties Physical   Elemental  Topological
InChi KeyIZJDOKYDEWTZSO-UHFFFAOYSA-N
InChi1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
SMILESS=C=NCCc1ccccc1
SMART[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N=C=S
CAS No.2257-09-2
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers ABBLIS Chemicals, ABI Chem, AKos Consulting & Solutions, Amadis Chemical, Ambinter, ChemExper Chemical Directory, ChemFrog, ChemMol, Enamine, Hangzhou APIChem Technology, IS Chemical Technology, MolPort, MP Biomedicals, Oakwood Products, Sigma-Aldrich, TCI (Tokyo Chemical Industry), Vitas-M Laboratory, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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