General
Preferred name
THEBAINE
Synonyms
Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5alpha)- ()
Thebaine (CRM) ()
P&D ID
PD014000
CAS
115-37-7
Tags
natural product
drug candidate
available
Drug indication
Discovery agent
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
4
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
26
Properties
(calculated by RDKit )
Molecular Weight
311.15
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
0
Rotatable Bonds
2
Ring Count
5
Aromatic Ring Count
1
cLogP
2.42
TPSA
30.93
Fraction CSP3
0.47
Chiral centers
3.0
Largest ring
6.0
QED
0.84
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
