Details of the Drug

General Information of Drug (ID: DM6QHDJ)

• Drug Name: Ornidazole

Indication

Disease Entry	ICD 11	Status	REF
Amoebiasis	1A36	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 219.62
  Topological Polar Surface Area (xlogp); 0.6
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• ADMET Property:
  Clearance: The drug present in the plasma can be removed from the body at the rate of 1.08 mL/min/kg [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 12 hours [2]
  Unbound Fraction: The unbound fraction of drug in plasma is 0.88% [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 1.16 L/kg [2]
• Chemical Identifiers:
  Formula: C7H10ClN3O3
  IUPAC Name: 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
  Canonical SMILES: CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-]
  InChI: InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3
  InChIKey: IPWKIXLWTCNBKN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 28061
  ChEBI ID: CHEBI:75176
  CAS Number: 16773-42-5
  DrugBank ID: DB13026
  TTD ID: D0D0BE
  INTEDE ID: DR1204

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[3]
Cytochrome P450 3A5 (CYP3A5)	DEIBDNY	CP3A5_HUMAN	Substrate	[3]
Cytochrome P450 3A7 (CYP3A7)	DERD86B	CP3A7_HUMAN	Substrate	[3]
Oxygen-insensitive NADPH nitroreductase A (nfsA)	DEX5D46	NFSA_SALTY	Substrate	[4]
Flavin adenine dinucleotide dehydrogenase (fadd)	DEXG57F	APBE1_KLEP3	Substrate	[5]
Flavin adenine dinucleotide dehydrogenase (fadd)	DE90ZBW	APBE1_KLEP3	Substrate	[5]
Flavin adenine dinucleotide dehydrogenase (fadd)	DE5CJFM	APBE1_KLEP3	Substrate	[5]
Flavin adenine dinucleotide dehydrogenase (fadd)	DE9WXYE	APBE1_KLEP3	Substrate	[5]

References

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• [16] Human prostate CYP3A5: identification of a unique 5'-untranslated sequence and characterization of purified recombinant protein. Biochem Biophys Res Commun. 1999 Jul 14;260(3):676-81.
• [17] Polymorphisms in cytochrome P4503A5 (CYP3A5) may be associated with race and tumor characteristics, but not metabolism and side effects of tamoxifen in breast cancer patients. Cancer Lett. 2005 Jan 10;217(1):61-72.
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• [20] Urinary 6 beta-hydroxycortisol excretion in rheumatoid arthritis. Br J Rheumatol. 1997 Jan;36(1):54-8.
• [21] Clinical pharmacokinetics of imatinib. Clin Pharmacokinet. 2005;44(9):879-94.
• [22] Kinetics and regulation of cytochrome P450-mediated etoposide metabolism. Drug Metab Dispos. 2004 Sep;32(9):993-1000.
• [23] Differential mechanism-based inhibition of CYP3A4 and CYP3A5 by verapamil. Drug Metab Dispos. 2005 May;33(5):664-71.
• [24] The role of cytochrome P450 3A (CYP3A) isoform(s) in oxidative metabolism of testosterone and benzphetamine in human adult and fetal liver. J Steroid Biochem Mol Biol. 1993 Jan;44(1):61-7.
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• [26] Prediction of cytochrome P450 3A inhibition by verapamil enantiomers and their metabolites. Drug Metab Dispos. 2004 Feb;32(2):259-66.
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