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Chelist Moleculee
cas:79902-63-9
einecs:616-751-8
smiles:CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
name:Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester
MW:418.5662
formula:C25H38O5
InChi:
InChiKey:
SMARTS:
Other names
Ammonium 7-(2,6-dimethyl-8-(2,2-dimethylbutyryloxy)-1,2,6,7,8,8a-hexahydro-1-naphthyl)-3,5-dihydroxyheptanoate
Simvastatin
Butanoic Acid, 2,2-Dimethyl-, (1s,3r,7s,8s,8ar)-1,2,3,7,8,8a-Hexahydro-3,7-Dimethyl-8-[2-[(2r,4r)-Tetrahydro-4-Hydroxy-6-Oxo-2h-Pyran-2-Yl]Ethyl]-1-Naphthalenyl Ester

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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

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)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
ESNATS (56): Compound selection for in vitro modeling of developmental neurotoxicity (EU Research Projects)
REACH REG (15811): Reach Registrations (Regulatory)