Mrv1572002131601182D          

 33 37  0  0  1  0            999 V2000
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   20.9613  -29.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8076  -28.7386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06786

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
MUQNGPZZQDCDFT-JNQJZLCISA-N

> <FORMULA>
C24H32ClFO5

> <MOLECULAR_WEIGHT>
454.96

> <EXACT_MASS>
454.19223

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.60725286381555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.300886228333331

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.037330728878644

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.632762911940176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3888281303583305

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
113.54749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halog

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06786

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Halcinonide

> <SYNONYMS>
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-6b-(chloroacetyl)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one; Halcinonid; Halcinonida; Halcinonide; Halcinonidum

> <PRODUCTS>
Halcinonide; Halog; Halog Cream 0.1%; Halog Liq 0.1%; Halog Ont 0.1%; Halog-E

> <INTERNATIONAL_BRANDS>
Adcortin; Berodan; Betacorton; Confumin; Cortilate; Ha Le Te; Halciderm; Halcinonide-Pacific Pharm; Sawastin

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