Mrv1909 02072015472D          

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M  END
> <DATABASE_ID>
DBSALT000893

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1

> <INCHI_KEY>
DJHCCTTVDRAMEH-DUUJBDRPSA-N

> <FORMULA>
C28H37ClO7

> <MOLECULAR_WEIGHT>
521.05

> <EXACT_MASS>
520.2227812

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.815112035955193e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
54.90981701168503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,3aS,3bS,4R,9aR,9bS,10S,11aS)-4-chloro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1-(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl propanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.9671123243333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.643985950902188

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.795835963093445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8524926219600024

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
135.16519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000893

> <NAME>
Alclometasone dipropionate

> <DRUG_DRUGBANK_ID>
DB00240

> <DRUG_NAME>
Alclometasone

> <CAS_NUMBER>
66734-13-2

> <UNII>
S56PQL4N1V

$$$$