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]
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
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.