General
Preferred name
Aconitate Ion
Synonyms
P&D ID
PD006283
Tags
natural product
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 ]]
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
8
Properties
(calculated by RDKit )
Molecular Weight
170.99
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
0
Rotatable Bonds
4
Ring Count
0
Aromatic Ring Count
0
cLogP
-4.45
TPSA
120.39
Fraction CSP3
0.17
Chiral centers
0.0
Largest ring
0.0
QED
0.39
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
