Details of the Drug

General Information of Drug (ID: DMN4E7T)

Drug Name
GUAIACOL
Synonyms
guaiacol; 2-Methoxyphenol; 90-05-1; o-Methoxyphenol; 2-Hydroxyanisole; Phenol, 2-methoxy-; Pyrocatechol monomethyl ether; Methylcatechol; Guaiastil; Guaicol; 1-Hydroxy-2-methoxybenzene; Pyroguaiac acid; o-Guaiacol; o-Hydroxyanisole; Guaicolina; Guajol; Guasol; Anastil; Phenol, o-methoxy-; Catechol monomethyl ether; O-Methyl catechol; CREOSOTE, WOOD; Methoxyphenol; Guajakol; Wood creosote; 2-Methoxy-Phenol; Creosote, beechwood; Guajacol; Methyl Catechol; Phenol, methoxy-; Guajakol [Czech]; Guaiacol (natural); 8021-39-4; Methylcatachol
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 124.14
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C7H8O2
IUPAC Name
2-methoxyphenol
Canonical SMILES
COC1=CC=CC=C1O
InChI
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChIKey
LHGVFZTZFXWLCP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
460
ChEBI ID
CHEMBL13766
CAS Number
8021-39-4
UNII
6JKA7MAH9C
DrugBank ID
DB11359
TTD ID
D02JUW
INTEDE ID
DR2100
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Thyroid peroxidase (TPO)
Main DME 		DEXL6TZ PERT_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5,6-dihydroxyindole-2-carboxylic acid oxidase OTRK49R4 TYRP1_HUMAN Gene/Protein Processing [3]
Albumin (ALB) OTVMM513 ALBU_HUMAN Protein Interaction/Cellular Processes [4]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [3]
CD44 antigen (CD44) OT9TTJ41 CD44_HUMAN Gene/Protein Processing [3]
Cell division control protein 42 homolog (CDC42) OT5QBC5M CDC42_HUMAN Gene/Protein Processing [5]
Collagen alpha-1(I) chain (COL1A1) OTI31178 CO1A1_HUMAN Gene/Protein Processing [3]
Cytochrome c oxidase subunit 1 (COX1) OTG3O9BN COX1_HUMAN Gene/Protein Processing [3]
Cytoglobin (CYGB) OTX153DQ CYGB_HUMAN Gene/Protein Processing [3]
Fibrillin-1 (FBN1) OTYCJT63 FBN1_HUMAN Gene/Protein Processing [3]
Fibrillin-2 (FBN2) OT3KYJQL FBN2_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Thyroid peroxidase (TPO) DME TPO 9.82E-22 -3.33E-01 -8.14E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors. Inhibition of human erythrocyte isozymes I and II with a series of antioxidant phenols. Bioorg Med Chem. 2009 Apr 15;17(8):3207-11.
2 Kinetic characterization of human thyroperoxidase. Normal and pathological enzyme expression in Baculovirus system: a molecular model of functional expression. Mol Cell Endocrinol. 2015 Mar 15;404:9-15.
3 Examining the genomic influence of skin antioxidants in vitro. Mediators Inflamm. 2010;2010.
4 Binding of alkyl- and alkoxy-substituted simple phenolic compounds to human serum proteins. Res Commun Mol Pathol Pharmacol. 2000;107(1-2):167-73.
5 Suppression of hypoxia-inducible factor-1 contributes to the antiangiogenic activity of red propolis polyphenols in human endothelial cells. J Nutr. 2012 Mar;142(3):441-7. doi: 10.3945/jn.111.150706. Epub 2012 Jan 25.