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
Topological Polar Surface Area (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

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.
7 Roles of cytochromes P450 1A2, 2A6, and 2C8 in 5-fluorouracil formation from tegafur, an anticancer prodrug, in human liver microsomes. Drug Metab Dispos. 2000 Dec;28(12):1457-63.
8 Effects of polyunsaturated fatty acids on prostaglandin synthesis and cyclooxygenase-mediated DNA adduct formation by heterocyclic aromatic amines in human adenocarcinoma colon cells. Mol Carcinog. 2004 Jul;40(3):180-8.
9 Endoxifen and other metabolites of tamoxifen inhibit human hydroxysteroid sulfotransferase 2A1 (hSULT2A1). Drug Metab Dispos. 2014 Nov;42(11):1843-50.
10 Cytochrome P450 1A2 (CYP1A2) activity and risk factors for breast cancer: a cross-sectional study. Breast Cancer Res. 2004;6(4):R352-65.
11 PharmGKB summary: pathways of acetaminophen metabolism at the therapeutic versus toxic doses. Pharmacogenet Genomics. 2015 Aug;25(8):416-26.
12 The effect of apigenin on pharmacokinetics of imatinib and its metabolite N-desmethyl imatinib in rats. Biomed Res Int. 2013;2013:789184.
13 Effects of morin on the pharmacokinetics of etoposide in rats. Biopharm Drug Dispos. 2007 Apr;28(3):151-6.
14 The influence of metabolic gene polymorphisms on urinary 1-hydroxypyrene concentrations in Chinese coke oven workers. Sci Total Environ. 2007 Aug 1;381(1-3):38-46.
15 Identification of P450 enzymes involved in metabolism of verapamil in humans. Naunyn Schmiedebergs Arch Pharmacol. 1993 Sep;348(3):332-7.
16 Metabolism and metabolic inhibition of xanthotoxol in human liver microsomes. Evid Based Complement Alternat Med. 2016;2016:5416509.