Details of the Drug

General Information of Drug (ID: DMEDKZH)

Drug Name
Doxofylline
Synonyms Ansimar (TN)
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Approved [1]
Affected Organisms
Humans and other mammals
ATC Code
R03DA11: Doxofylline
R03DA: Xanthines
R03D: OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R: RESPIRATORY SYSTEM
R03DA11: Doxofylline
R03DA: Xanthines
R03D: OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R: RESPIRATORY SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 266.25
Logarithm of the Partition Coefficient (xlogp) -0.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 74-511 mcg/L [2]
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 1-4 h [2]
Clearance
The total clearance of drug is 555.2 +/- 180.6 mL/min [3]
Elimination
Less than 4% of an orally administered dose is excreted unchanged in the urine due to extensive hepatic metabolism [4]
Half-life
The concentration or amount of drug in body reduced by one-half in 6.21 - 7.81 hours [3]
Metabolism
The drug is metabolized via the hepatic [4]
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 1.03 L/kg [5]
Chemical Identifiers
Formula
C11H14N4O4
IUPAC Name
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3
InChI
InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
InChIKey
HWXIGFIVGWUZAO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
50942
ChEBI ID
CHEBI:94714
CAS Number
69975-86-6
UNII
MPM23GMO7Z
DrugBank ID
DB09273
TTD ID
D07NCN
INTEDE ID
DR0545
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 1A2 (CYP1A2)
Main DME 		DEJGDUW CP1A2_HUMAN Substrate [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Khoo KC, Reik D, Colburn WA: Pharmacokinetics of isotretinoin following a single oral dose. J Clin Pharmacol. 1982 Aug-Sep;22(8-9):395-402.
3 Doxofix Product Information
4 Ansimar tablets Product Information
5 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
6 PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.