General
Preferred name
ALLIIN
Synonyms
(+)-Alliin ()
S-allyl cysteine sulfoxide, ACSO, 3-(Allylsulphinyl)-L-alanine ()
P&D ID
PD019255
CAS
556-27-4
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
4
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
35
Properties
(calculated by RDKit )
Molecular Weight
177.05
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
2
Rotatable Bonds
5
Ring Count
0
Aromatic Ring Count
0
cLogP
-0.67
TPSA
80.39
Fraction CSP3
0.5
Chiral centers
2.0
Largest ring
0.0
QED
0.55
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
