Details of the Drug

General Information of Drug (ID: DMQKXSW)

Drug Name
BRN-3122594
Synonyms
FLUOCORTOLONE; Flucortolone; Fluocortolon; Fluocortolona [INN-Spanish]; Fluocortolone [USAN:INN:BAN]; Fluocortolonum [INN-Latin]; Fluorcortolone; Fluorocortolone; SH 742; Ultralan oral; 152-97-6; 6-alpha-Fluoro-16-alpha-methyl-1-dehydrocorticosterone; 6-alpha-Fluoro-16-alpha-methylpregna-1,4-diene-11-beta,21-diol-3,20-dione; 65VXC1MH0J; 6alpha-Fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione; BRN 3122594; EINECS 205-811-5; UNII-65VXC1MH0J
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 376.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
Bioavailability
90% of drug becomes completely available to its intended biological destination(s) [1]
Clearance
The drug present in the plasma can be removed from the body at the rate of 7 mL/min/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 1.3 hours [2]
Unbound Fraction
The unbound fraction of drug in plasma is 0.04% [2]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.68 L/kg [2]
Chemical Identifiers
Formula
C22H29FO4
IUPAC Name
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES
CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1C(=O)CO)C)O)C)F
InChI
GAKMQHDJQHZUTJ-ULHLPKEOSA-N
InChIKey
1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1
Cross-matching ID
PubChem CID
9053
ChEBI ID
CHEBI:135581
CAS Number
152-97-6
DrugBank ID
DB08971
INTEDE ID
DR0715

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Regulation of drug-metabolizing cytochrome P450 enzymes by glucocorticoids. Drug Metab Rev. 2010 Nov;42(4):621-35.