General
Preferred name
NAPQI
Synonyms
N-Acetyl-4-benzoquinone imine ()
N-acetyl-4-benzoquinoneimine ()
P&D ID
PD017920
CAS
50700-49-7
Tags
available
drug candidate
Drug indication
Autoimmune disease
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION NAPQI is the toxic metabolite of Acetaminophen (HY-66005). NAPQI is also an inhibitor of enzymes in the vitamin K cycle. NAPQI is rapidly detoxified by glutathione (GSH), but in situations of GSH deficiency, excess NAPQI reacts with cysteine residues in proteins, causing cell death and toxicity in the liver[1][2].
Compound Sets
4
Cayman Chemical Bioactives
16115
DrugMAP
DM8F5LR
Guide to Pharmacology
6299
MedChem Express Bioactive Compound Library
HY-W017464
External IDs
27
Properties
(calculated by RDKit )
Molecular Weight
149.05
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
0
Rotatable Bonds
0
Ring Count
1
Aromatic Ring Count
0
cLogP
0.67
TPSA
46.5
Fraction CSP3
0.12
Chiral centers
0.0
Largest ring
6.0
QED
0.48
Structural alerts
1
quinone_A(370)
[!#6&!#1]=[#6]1[#6]=,:[#6][#6](=[!#6&!#1])[#6]=,:[#6]1
PAINS Family A
Custom attributes
(extracted from source data)
Target
Drug Metabolite
Endogenous Metabolite
Pathway
Metabolic Enzyme/Protease
Source data