860
  Mrv0541 02231215032D          

 29 32  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  6  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00860

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prednisolone

> <SYNONYMS>
Deltahydrocortisone; Methylprednisolone Acetate; PRDL; Predisolone Sodium Phosphate; Prednisolona [INN-Spanish]; Prednisolone Acetate; Prednisolone Sodium Phosphate; Prednisolone Tebutate; Prednisolonum [INN-Latin]

> <BRANDS>
Ak-Pred; Ak-Tate; Alphadrol; Articulose-50; Co-Hydeltra; Codelcortone; Cordrol; Cortalone; Cotogesic; Cotolone; Decaprednil; Decortin H; Delcortol; Delta F; Delta-Cortef; Delta-Stab; Deltacortenol; Deltacortril; Deltacortril Enteric; Deltasolone; Deltisilone; Depo-Medrol; Derpo Pd; Dexa-Cortidelt Hostacortin H; Di-Adreson F; Dicortol; Donisolone; Dydeltrone; Eazolin D; Econopred; Erbacort; Erbasona; Estilsona; Fernisolone; Fernisolone P; Fernisolone-P; Flamasone; Hostacortin H; Hydeltra; Hydeltra-Tba; Hydeltrasol; Hydeltrone; Hydrodeltalone; Hydrodeltisone; Hydroretrocortin; Hydroretrocortine; I-Pred; Inflamase Forte; Inflamase Mild; Key-Pred; Klismacort; Lentosone; Lite Pred; M-Predrol; Medrol; Medrol Acetate; Metacortandralone; Meti-Derm; Meticortelone; Metreton; Nor-Pred T.B.A.; Ocu-Pred; Ocu-Pred Forte; Ophtho-Tate; Orapred; Panafcortelone; Paracortol; Paracotol; Pediapred; Precortalon; Precortancyl; Precortilon; Precortisyl; Pred Forte; Pred Mild; Predair; Predair A; Predair Forte; Predalone T.B.A.; Predate Tba; Predate-50; Predcor-25; Predcor-50; Predcor-Tba; Predne-Dome; Prednelan; Predni-Dome; Prednicen; Predniliderm; Predniretard; Prednis; Predonin; Predonine; Prelone; Prenolone; Rolisone; Scherisolon; Solone; Steran; Sterane; Sterolone; Supercortisol; Ulacort; Ultra Pred; Ultracorten H; Ultracortene H; Ultracortene-H; Ultracortene-Hydrogen

> <CHEMICAL_FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <IUPAC_NAME>
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N

> <SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
13.86

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.27

> <ALOGPS_LOGS>
-3.2

> <JCHEM_POLARIZABILITY>
38.78

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
98.49

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

$$$$