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
drug candidate
natural product
available
Drug indication
Discovery agent
Drug Status
experimental
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Compound Sets
8
Cayman Chemical Bioactives
21219
Concise Guide to Pharmacology 2017/18
3039
Concise Guide to Pharmacology 2019/20
3039
Concise Guide to Pharmacology 2021/22
3039
Concise Guide to Pharmacology 2023/24
3039
DrugBank
DB03059
DrugMAP
DM3HYU8
Guide to Pharmacology
3039
External IDs
23
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