General
Preferred name
Monoisobutyl phthalic acid
Synonyms
P&D ID
PD101981
CAS
30833-53-5
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
1
Other bioactive compounds
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
14
Properties
(calculated by RDKit )
Molecular Weight
222.09
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
1
Rotatable Bonds
4
Ring Count
1
Aromatic Ring Count
1
cLogP
2.2
TPSA
63.6
Fraction CSP3
0.33
Chiral centers
0.0
Largest ring
6.0
QED
0.79
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
Endogenous Metabolite
Pathway
Metabolic Enzyme/Protease
Source data
