General
Preferred name
PD065554
Synonyms
PHENYLBUTYRATE SODIUM ()
2-Phenylbutanoic acid ()
PHENYLBUTYRATE SODIUM ()
P&D ID
PD065554
CAS
90-27-7
14375-30-5
Tags
natural product
available
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
2
MedChem Express Bioactive Compound Library
The Spectrum Collection
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
41
Properties
(calculated by RDKit )
Molecular Weight
164.08
Hydrogen Bond Acceptors
1
Hydrogen Bond Donors
1
Rotatable Bonds
3
Ring Count
1
Aromatic Ring Count
1
cLogP
2.26
TPSA
37.3
Fraction CSP3
0.3
Chiral centers
1.0
Largest ring
6.0
QED
0.74
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
Metabolic Enzyme/Protease
Target
Endogenous Metabolite
Source data
