General
Preferred name
Benzoylecgonine
Synonyms
THERACYS ()
P&D ID
PD008815
CAS
519-09-5
Tags
drug candidate
Drug Status
experimental
illicit
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
DrugBank
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
26
Properties
(calculated by RDKit )
Molecular Weight
289.13
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
1
Rotatable Bonds
3
Ring Count
3
Aromatic Ring Count
1
cLogP
1.78
TPSA
66.84
Fraction CSP3
0.5
Chiral centers
4.0
Largest ring
6.0
QED
0.86
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
