General
Preferred name
BENZOQUINONE
Synonyms
p-Benzoquinone ()
1,4-Benzoquinone ()
P&D ID
PD015434
CAS
106-51-4
3225-29-4
Tags
covalent binder
drug candidate
natural product
available
Drug indication
Discovery agent
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 Benzene metabolite; induces mutations in DNA at G:C base pairs; induces writhing in mice; topoisomerase II inhibitor (LOPAC library)
Cell lines
7
Organisms
0
Compound Sets
6
Cayman Chemical Bioactives
27560
CovalentInDB
CI000008
CovBinderInPDB
CBR003009
CBR003008
CBR002830
CBR002829
CBR002781
DrugMAP
DMNBA0G
Guide to Pharmacology
6307
LOPAC library
External IDs
38
Properties
(calculated by RDKit )
Molecular Weight
108.02
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
0
Rotatable Bonds
0
Ring Count
1
Aromatic Ring Count
0
cLogP
0.25
TPSA
34.14
Fraction CSP3
0.0
Chiral centers
0.0
Largest ring
6.0
QED
0.42
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)
Selectivity
G:C site
Source data