Chelist Moleculee
JRC CODE:JRC-000205
cas:65277-42-1
einecs:265-667-4
smiles:CC(=O)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
name:Ketoconazole
MW:531.431
formula:C26H28Cl2N4O4
InChi:
InChiKey:
SMARTS:
Other names
Ethanone, 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-, rel-
Piperazine, 1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, rel- (9CI)
Piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, cis-
(±)-Ketoconazole
Brizoral
Fungarest
Fungoral
Ketoconazole
Ketoderm
Ketoisdin
Ketozoral
Nizaral
Nizoral
Nizral
Onofin K
Orifungal M
Panfungol
Phytorol
R 41400
Tocon

Search by similarity
Tanimoto index:
The algorithm applies nearest neighbor searching that finds molecules similar to the query object. The calculation applies the Tanimoto (or Jaccard) coefficient that is calculated by the following formula in the case of binary fingerprint (bit string) input: T(A,B) = NA&B/(NA+NB-NA&B) where NA and NB are the number of bits set in the bit strings of molecules A and B, respectively, NA&B is the number of bits that are set in both.

Inventory List where this chemical is present

NICEATM ED (78): Reference chemicals used in NICEATM BG1Luc Estrogen Receptor Transactivation Assay validation study (Method Validation)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
DGENV EAS (585): DG ENV EDS Database (EU Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
Japanese TGx project (132): TG-GATEs (Genomics-Assisted Toxicity Evaluation System developed by the Toxicogenomics Project in Japan) (International Research Projects)
FP6 ReProTect (133): Test chemicals used for the development of in vitro tests within the FP6 project .ReProTect (EU Research Projects)