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
CHEBI:28591
CAS Number
8021-39-4
DrugBank ID
DB11359
TTD ID
D02JUW
INTEDE ID
DR2100

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
3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SRD5A2) OTTG0NFD S5A2_HUMAN Gene/Protein Processing [3]
5,6-dihydroxyindole-2-carboxylic acid oxidase OTRK49R4 TYRP1_HUMAN Gene/Protein Processing [3]
Albumin (ALB) OTVMM513 ALBU_HUMAN Protein Interaction/Cellular Processes [4]
Androgen receptor (AR) OTUBKAZZ ANDR_HUMAN Gene/Protein Processing [3]
Aquaporin-1 (AQP1) OTX5MYX9 AQP1_HUMAN Gene/Protein Processing [3]
Aquaporin-3 (AQP3) OT2J7JPD AQP3_HUMAN Gene/Protein Processing [3]
ATP-citrate synthase (ACLY) OTRL9ZRP ACLY_HUMAN Gene/Protein Processing [3]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [3]
Carbonic anhydrase 1 (CA1) OTNFBVVQ CAH1_HUMAN Gene/Protein Processing [5]
Carbonic anhydrase 2 (CA2) OTJRMUAG CAH2_HUMAN Gene/Protein Processing [5]
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 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.