General
Preferred name
Isophorone
Synonyms
IPHO ()
P&D ID
PD144398
CAS
78-59-1
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
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
23
Properties
(calculated by RDKit )
Molecular Weight
138.1
Hydrogen Bond Acceptors
1
Hydrogen Bond Donors
0
Rotatable Bonds
0
Ring Count
1
Aromatic Ring Count
0
cLogP
2.32
TPSA
17.07
Fraction CSP3
0.67
Chiral centers
0.0
Largest ring
6.0
QED
0.5
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
