Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2100)
Drug Name
Guaiacol
Synonyms
Anastil; CREOSOTE, WOOD; Catechol monomethyl ether; Creosote, beechwood; Guaiacol (natural); Guaiastil; Guaicol; Guaicolina; Guajacol; Guajakol; Guajakol [Czech]; Guajol; Guasol; Methoxyphenol; Methyl Catechol; Methylcatachol; Methylcatechol; O-Methyl catechol; Phenol, 2-methoxy-; Phenol, methoxy-; Phenol, o-methoxy-; Pyrocatechol monomethyl ether; Pyroguaiac acid; Wood creosote; guaiacol; o-Guaiacol; o-Hydroxyanisole; o-Methoxyphenol; 1-Hydroxy-2-methoxybenzene; 2-Hydroxyanisole; 2-Methoxy-Phenol; 2-Methoxyphenol; 8021-39-4
Indication Glycosylation disorder [ICD11: 5C54] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 124.14 Topological Polar Surface Area 29.5
Heavy Atom Count 9 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
460
ChEBI ID
CHEBI:28591
CAS Number
90-05-1
TTD Drug ID
D02JUW
Formula
C7H8O2
Canonical SMILES
COC1=CC=CC=C1O
InChI
1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChIKey
LHGVFZTZFXWLCP-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Guaiacol Metabolite M1 DM003196 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003639 Guaiacol Guaiacol Metabolite M1 Unclear POD [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
peroxidase (POD) DMEN093 Bacteroides fragilis Not Available Not Available [2]
Thyroid peroxidase (TPO) DME0451 Homo sapiens
PERT_HUMAN
1.11.1.8
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Thyroid peroxidase (TPO) DME0451 Km = 5.55 microM
PERT_HUMAN
[3]
References
1 ClinicalTrials.gov (NCT02581397) Transpulmin Suppository and Guaiacol Compared to Transpulmin Syrup in Pediatric Participants With Productive Cough.
2 Guaiacol oxidation activity of herbivorous land crabs, Chiromantes haematocheir and Chiromantes?dehaani
3 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.

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