Mrv1909 07221919482D          

 49 52  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DBMET02625

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O13S/c1-4-40-18-10-13(8-9-17(18)41-27-22(33)20(31)21(32)23(42-27)26(36)37)16(11-43(3,38)39)29-24(34)14-6-5-7-15(28-12(2)30)19(14)25(29)35/h5-10,16,20-23,27,31-33H,4,11H2,1-3H3,(H,28,30)(H,36,37)/t16-,20+,21+,22-,23+,27-/m1/s1

> <INCHI_KEY>
FEVPQGVGJIHPEA-RWIDXYMRSA-N

> <FORMULA>
C27H30N2O13S

> <MOLECULAR_WEIGHT>
622.6

> <EXACT_MASS>
622.146860208

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.65288433817716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{2-ethoxy-4-[(1S)-1-{4-[(1-hydroxyethylidene)amino]-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl}-2-methanesulfonylethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.7060233279999997

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.829812954241503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0515683541884826

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2537379424310609

> <JCHEM_POLAR_SURFACE_AREA>
229.78999999999994

> <JCHEM_REFRACTIVITY>
147.38430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{2-ethoxy-4-[(1S)-1-{4-[(1-hydroxyethylidene)amino]-1,3-dioxoisoindol-2-yl}-2-methanesulfonylethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02625

> <NAME>
O-desmethyl  apremilast glucuronide

> <UNII>
W5MD5CX5XG

$$$$