Mrv1718012281818002D          

 30 33  0  0  0  0            999 V2000
   -1.8010   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -0.7254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3437    0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    0.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0433   -0.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8278   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    0.7354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0433    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -1.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -1.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3437   -0.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3437    0.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.1535    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1011    0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    0.0674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1188    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    1.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    1.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  1  0  0  0
 18 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10 15  1  6  0  0  0
 24 17  1  0  0  0  0
  7 17  1  0  0  0  0
 18 17  1  0  0  0  0
 20 18  1  0  0  0  0
  5  7  1  0  0  0  0
  7 14  1  1  0  0  0
  1  7  1  0  0  0  0
 26 12  1  0  0  0  0
 22 12  1  0  0  0  0
 12 28  1  6  0  0  0
 24  8  1  0  0  0  0
 26 11  1  0  0  0  0
  6 20  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  3 16  2  0  0  0  0
 17 23  1  6  0  0  0
 22 29  2  0  0  0  0
 18 19  1  1  0  0  0
 21 30  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  1  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00443

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
UREBDLICKHMUKA-DVTGEIKXSA-N

> <FORMULA>
C22H29FO5

> <MOLECULAR_WEIGHT>
392.4611

> <EXACT_MASS>
392.199902243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.805718960875666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6815696796666673

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.482283372225584

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.424778249663543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673865819

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.49289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betamethasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00443

> <SECONDARY_ACCESSION_NUMBERS>
APRD00513

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Betamethasone

> <SYNONYMS>
16β-Methyl-1,4-pregnadiene-9α-fluoro-11β,17α,21-triol-3,20-dione; 9-Fluoro-16β-methylprednisolone; 9α-Fluoro-16β-methylprednisolone; beta-Methasone alcohol; Betadexamethasone; Betametasona; Betamethasone; Bétaméthasone; Betamethasonum

> <PRODUCTS>
Amolg A; BL-Contrast; Beben Gel 0.025%; Beta 1 Kit; Beta Inject Kit; Betacort Scalp Lotion 0.1%; Betaderm Crm 0.05%; Betaderm Crm 0.1%; Betaderm Lotion 0.1%; Betaderm Ont 0.05%; Betaderm Ont 0.1%; Betagel - 0.1%; Betaject; Betalido Kit; Betaloan SUIK; Betamethasone; Betamethasone Clotrimazole; Betamethasone Combo 6mg/mL PF; Betamethasone Combo 7mg/mL; Betamethasone Dipropionate; Betamethasone Dipropionate 0.05% / Minoxidil 5%; Betamethasone Dipropionate 0.05% / Minoxidil 5% / Niacinamide 2% / Pentoxifylline 0.5%; Betamethasone Dipropionate 0.05% / Niacinamide 4%; Betamethasone Dipropionate Augmented; Betamethasone Dipropionate USP, 0.05%; Betamethasone Diproprionate 0.05% / Minoxidil 7%; Betamethasone SP 24mg/2mL PF; Betamethasone Sodium Phosphate and Betamethasone Acetate; Betamethasone Valerate; Betamethasone Valerate Lot 0.1% USP; Betamethasone dipropionate; Betamycin Ophthalmic/otic Solution; Betaprolene Cream 0.05%; Betaprolene Ointment 0.05%; Betaprone Cream 0.05%; Betaprone Lotion 0.05%; Betaprone Ointment 0.05%; Beteflam; Betnesol Eye and Ear Drops; Betnesol Eye and Ear Drops 0.1%; Betnesol Pellets 0.1mg; Betnesol Retention Enema 5mg/100ml; Betnesol Retention Enemas; Betnesol Tab 0.5mg; Betnesol Tablets; Betnovate 1/2 Crm 0.05%; Betnovate 1/2 Lot 0.05%; Betnovate 1/2 Ont 0.05%; Betnovate Crm 0.1%; Betnovate Lot 0.1%; Betnovate Lotion 0.1%; Betnovate Ont 0.1%; Bsp 0820; Calcipotriene and Betamethasone Dipropionate; Celestoderm V; Celestoderm V Crm 0.1%; Celestoderm V Ont 0.1%; Celestoderm V/2; Celestoderm V/2 Cream .05%; Celestoderm V/2 Ointment 0.05%; Celestone; Celestone Repetabs 1mg; Celestone Soluspan; Celestone Tab 0.5mg; Celestone-G; Ciclomazole; Clotrimazole and Betamethasone Dipropionate; Clotrimazole/Betameth; DermacinRx Therazole Pak; Diprogen Cream; Diprogen Ointment; Diprolene; Diprolene AF; Diprosalic; Diprosone; Dom-gentamicin-betamethasone; Dovobet Gel; Dovobet Ointment; Dr. Throwers Beta; Dr. Throwers Pbc No. 1; Enstilar; Fucibet; Garasone Ophthalmic Ointment; Garasone Ophthalmic and Otic Solution; H-Paxin; Lotriderm; Lotrisone; Luxiq; Marbeta 25 Kit; Marbeta L Kit; Occlucort Film Forming Lot 0.05; PMS-clotrimazole-betamethasone; PMS-gentamicin-betamethasone; Prevex B; Pro-lene Glycol Cream - 0.05%; Pro-lene Glycol Lotion - 0.05%; Pro-lene Glycol Ointment - 0.05%; Pro-sone Cream - 0.05%; Pro-sone Lotion - 0.05%; Pro-sone Ointment - 0.05%; RRB Pak; Ratio-topisalic; ReadySharp Anesthetics plus Betamethasone; ReadySharp Betamethasone; Rhoprolene Glycol Cream 0.5mg/gm; Rhoprolene Glycol Lotion 0.5mg/gm; Rhoprolene Glycol Ointment 0.5mg/gm; Rhoprosone Cream 0.05%; Rhoprosone Lotion 0.05%; Rhoprosone Oint 0.05%; Rivasone Scalp Lot 0.1%; Rolene Cream; Rolene Lotion; Rolene Ointment; Rosone Cream; Rosone Lotion; Rosone Ointment; Sandoz Pentasone; Sernivo; Taclonex; Taclonex Scalp; Taro Sone Lot 0.05%; Taro Sone Ont; Taro-calcipotriol / Betamethasone Gel; Taro-clotrimazole/betamethasone Dipropionate; Taro-sone; Teva-betamethasone/ Calcipotriol; Teva-ectosone; Teva-topilene; Teva-topisone; Valisone; Valisone-G; Wynzora

> <INTERNATIONAL_BRANDS>
Bentelan; Betnovate; Celestamine; Diprosone; Procort; Rinderon

> <SALTS>
Betamethasone acetate; Betamethasone benzoate; Betamethasone dipropionate; Betamethasone sodium phosphate; Betamethasone valerate

$$$$