Mrv0541 09301311092D          

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 28 41  1  0  0  0  0
M  CHG  1  41  -1
M  END
> <DATABASE_ID>
CHEM003934

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
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)/p-1

> <INCHI_KEY>
XUKUURHRXDUEBC-UHFFFAOYSA-M

> <FORMULA>
C33H34FN2O5

> <MOLECULAR_WEIGHT>
557.6319

> <EXACT_MASS>
557.245175413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.702991640018055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.387146767000001

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.824462199114915

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3280532591005985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7438283586756986

> <JCHEM_POLAR_SURFACE_AREA>
114.62

> <JCHEM_REFRACTIVITY>
169.0355

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4980

> <NAME>
Atorvastatin

> <CAS>
134523-00-5

> <SYNONYMS>
Atogal; Atorvastatin acid; Atorvastatin calcium; Cardyl; Faboxim; Hipolixan; Lipitor; Lipotropic; Lipovastatinklonal; Liprimar; Lowden; Normalip; Sincol; Sortis; Torvacard; Torvast; Totalip; Tulip; Vastina; Xanator; Xarator; Zurinel

> <TYPES>
Drug; Anticholesteremic Agent; Hydroxymethylglutaryl-CoA Reductase Inhibitor; Metabolite; Synthetic Compound

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