Details of the Drug

General Information of Drug (ID: DMFYBD0)

• Drug Name: Dexibuprofen
• Synonyms: (S)-(+)-Ibuprofen; 51146-56-6; DEXIBUPROFEN; S(+)-Ibuprofen; (S)-2-(4-Isobutylphenyl)propanoic acid; (S)-Ibuprofen; d-Ibuproten; (S)-(+)-2-(4-Isobutylphenyl)propionic acid; (+)-(S)-p-Isobutylhydratropic acid; Seractil; (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid; (S)-(+)-4-Isobutyl-alpha-methylphenylacetic acid; UNII-671DKG7P5S; S-(+)-ibuprofen; (2S)-2-(4-isobutylphenyl)propanoic acid; CHEMBL175; 671DKG7P5S; CHEBI:43415; (S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid; NCGC00016861-05

Indication

Disease Entry	ICD 11	Status	REF
Ankylosing spondylitis	FA92.0	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 206.28
  Topological Polar Surface Area (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• ADMET Property:
  Absorption Tmax: The time to maximum plasma concentration (Tmax) is 2.25-5 h [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 2.2 - 4.7 hours [2]
• Chemical Identifiers:
  Formula: C13H18O2
  IUPAC Name: (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid
  Canonical SMILES: C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O
  InChI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
  InChIKey: HEFNNWSXXWATRW-JTQLQIEISA-N
• Cross-matching ID:
  PubChem CID: 39912
  ChEBI ID: CHEBI:43415
  CAS Number: 51146-56-6
  DrugBank ID: DB09213
  TTD ID: D06YPU
  INTEDE ID: DR0468

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase (COX)	TTK0943	PGH1_HUMAN; PGH2_HUMAN	Modulator	[3], [1]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2C9 (CYP2C9)	DE5IED8	CP2C9_HUMAN	Substrate	[4]
UDP-glucuronosyltransferase 1A1 (UGT1A1)	DEYGVN4	UD11_HUMAN	Substrate	[5]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[6]
Cytochrome P450 2C8 (CYP2C8)	DES5XRU	CP2C8_HUMAN	Substrate	[7]
UDP-glucuronosyltransferase 2B7 (UGT2B7)	DEB3CV1	UD2B7_HUMAN	Substrate	[5]
UDP-glucuronosyltransferase 1A9 (UGT1A9)	DE85D2P	UD19_HUMAN	Substrate	[5]
UDP-glucuronosyltransferase 1A3 (UGT1A3)	DEF2WXN	UD13_HUMAN	Substrate	[5]
Alpha-methylacyl-CoA racemase (AMACR)	DEGKWJB	AMACR_HUMAN	Substrate	[8]

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