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

General Information of Drug (ID: DR1277)
Drug Name
Phenolphthalein
Synonyms
Phenolax; Phenolphtaleine; Phenophthalein; Phillips Gelcaps; Phthalimetten; Phthalin; Purgen; Purgophen; Spulmako-lax; Trilax; Alophen; Chocolax; Correctol; Dihydroxyphthalophenone; Doxidan; Espotabs; Euchessina; Evac-Q-Kit; Evac-Q-Kwik; Evac-Q-Tabs; Evac-U-Gen; Ex-Lax; Feen-A-Mint Gum; FemiLax; Fenolftalein; Fenolftaleina; Koprol; Lax-Pills; Laxogen; Medilax; phenolphthalein; 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)-; 3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone; 3,3-Bis(4-hydroxyphenyl)phthalide; Colax; Laxin; Lilo; Purga
Indication Irritable bowel syndrome [ICD11: DD91] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 318.3 Topological Polar Surface Area 66.8
Heavy Atom Count 24 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
4764
ChEBI ID
CHEBI:34914
CAS Number
77-09-8
TTD Drug ID
D03FDT
Formula
C20H14O4
Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
InChI
1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
InChIKey
KJFMBFZCATUALV-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
Hydroxy phenolphthalein DM004798
20357939
Oxidation - Hydrolyzationn 1 [3]
Phenolphthalein glucuronide metabolite DM004795
3032634
Conjugation - Glucuronidation 1 [3]
Phenolphthalein sulfate metabolite DM004797
18408177
Unclear 1 [3]
Phenolphthalein diglucuronoside metabolite DM004796
71587311
Conjugation - Glucuronidation 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005155 Phenolphthalein Phenolphthalein glucuronide metabolite Conjugation - Glucuronidation Unclear [3]
MR005157 Phenolphthalein Phenolphthalein sulfate metabolite Unclear Unclear [3]
MR005158 Phenolphthalein Hydroxy phenolphthalein Oxidation - Hydrolyzationn Unclear [3]
MR005156 Phenolphthalein glucuronide metabolite Phenolphthalein diglucuronoside metabolite Conjugation - Glucuronidation Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[2]
References
1 National Center for Advancing Translational Science-Inxight: drug (6QK969R2IF)
2 Inhibition of UDP-glucuronyltransferase activity in rat liver microsomes by pyrimidine derivatives. Comp Biochem Physiol C Pharmacol Toxicol Endocrinol. 1995 Nov;112(3):321-5.
3 Metabolism and disposition of phenolphthalein in male and female F344 rats and B6C3F1 mice

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