ATORVASTATIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC C10AA05
UNII A0JWA85V8F
EPA CompTox DTXSID60274003

Structure

InChI Key XUKUURHRXDUEBC-KAYWLYCHSA-N
Smiles CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChI
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H35FN2O5
Molecular Weight 558.65
AlogP 6.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 111.79
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 3.8-930 - 6.2 20-83
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- - - - 66
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 600-800 - - 74.4-98.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6-800 - 6.2 20-98.3
Mus musculus
- - - -
Rattus norvegicus
- 0.99-142 - - 25-36
Sus scrofa
- 930 - - 66

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Germany
Hungary
Romania
Slovenia

Cross References

Resources Reference
ChEBI 39548
ChEMBL CHEMBL1487
DrugBank DB01076
DrugCentral 257
FDA SRS A0JWA85V8F
Human Metabolome Database HMDB0005006
Guide to Pharmacology 2949
KEGG C06834
PDB 117
PharmGKB PA448500
PubChem 60823
SureChEMBL SCHEMBL3831
ZINC ZINC000003920719
CONTENTS