General
Preferred name
Acetoacetyl-CoA
Synonyms
Acetoacetyl-Coenzyme A ()
acetoacetyl CoA ()
Acetoacetyl-Coenzyme A (sodium salt hydrate) ()
P&D ID
PD051815
CAS
1420-36-6
Tags
available
drug candidate
Drug indication
Discovery agent
Drug Status
experimental
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
8
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
26
Properties
(calculated by RDKit )
Molecular Weight
851.14
Hydrogen Bond Acceptors
20
Hydrogen Bond Donors
9
Rotatable Bonds
21
Ring Count
3
Aromatic Ring Count
2
cLogP
-1.36
TPSA
380.7
Fraction CSP3
0.64
Chiral centers
7.0
Largest ring
6.0
QED
0.04
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
