Mrv0541 06161316132D          
 
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M  END
> <DATABASE_ID>
DB08906

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1

> <INCHI_KEY>
XTULMSXFIHGYFS-VLSRWLAYSA-N

> <FORMULA>
C27H29F3O6S

> <MOLECULAR_WEIGHT>
538.576

> <EXACT_MASS>
538.163693965

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.631665644788382e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
51.55866248077618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.131889851

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.804712886313038

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.606186662975006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.097950985419216

> <JCHEM_POLAR_SURFACE_AREA>
93.81

> <JCHEM_REFRACTIVITY>
130.08479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08906

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluticasone furoate

> <SYNONYMS>
Fluticasone furoate; Fluticasonum furoas; Furoate de fluticasone; Furoato de fluticasona

> <PRODUCTS>
Alisade; Arnuity Ellipta; Avamys; Breo Ellipta; Elebrato Ellipta; Flonase Sensimist Allergy Relief; Fluticasone Furoate and Vilanterol; Relvar Ellipta; Revinty Ellipta; Temybric Ellipta; Trelegy Ellipta; Veramyst

> <INTERNATIONAL_BRANDS>
Veramyst

$$$$