Details of the Drug

General Information of Drug (ID: DMGYMW4)

• Drug Name: Guajazulen
• Synonyms: AZ-8 beris; Azulen-beris; Azulol; Azulon; Azunol; Azunol (TN); Cuteazul; Eucazulen; Guaiazulene, 99%; Guajazulene; Guiazulene; Gurjunazulen; Kessazulen; Purazulen; S-Guaiazulene; Silazulon; Uroazulen; Vaumigan; Vetivazulen; guaiazulen; guaiazulene; hepatoprotectant; 1,4-Dimethyl-7-(1-methylethyl)azulene; 1,4-Dimethyl-7-isopropylazulene; 1,4-dimethyl-7-(propan-2-yl)azulene; 3,8-Dimethyl-5-(2-propyl)azulene; 489-84-9; 7-Isopropyl-1,4-dimethylazulene; Azulene, 1,4-dimethyl-7-(1-methylethyl)-; NSC 4714; UNII-2OZ1K9JKQC
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 198.3
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 0
• Chemical Identifiers:
  Formula: C15H18
  IUPAC Name: 1,4-dimethyl-7-propan-2-ylazulene
  Canonical SMILES: CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
  InChI: FWKQNCXZGNBPFD-UHFFFAOYSA-N
  InChIKey: 1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
• Cross-matching ID:
  PubChem CID: 3515
  ChEBI ID: CHEBI:5550
  CAS Number: 489-84-9
  INTEDE ID: DR0793

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	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[2]
Collagen alpha-1(I) chain (COL1A1)	OTI31178	CO1A1_HUMAN	Gene/Protein Processing	[2]

References

• [1] The influence of the sparteine/debrisoquine genetic polymorphism on the disposition of dexfenfluramine. Br J Clin Pharmacol. 1996 Apr;41(4):311-7.
• [2] Cytotoxic activity of guaiazulene on gingival fibroblasts and the influence of light exposure on guaiazulene-induced cell death. Toxicol In Vitro. 2011 Feb;25(1):64-72. doi: 10.1016/j.tiv.2010.09.008. Epub 2010 Sep 18.