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
ATC Code
S01XA01: Guajazulen
S01XA: Other ophthalmologicals
S01X: OTHER OPHTHALMOLOGICALS
S01: OPHTHALMOLOGICALS
S: SENSORY ORGANS
Structure
3D MOL 2D MOL
#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
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
InChIKey
FWKQNCXZGNBPFD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3515
ChEBI ID
CHEMBL5550
CAS Number
489-84-9
UNII
2OZ1K9JKQC
DrugBank ID
DB13329
INTEDE ID
DR0793
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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 [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Collagen alpha-1(I) chain (COL1A1) OTI31178 CO1A1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.