General
Preferred name
thiothixene
Synonyms
THIOTHIXENE,trans- ()
THIOTHIXENE,cis- ()
trans-Thiothixene ()
cis-Thiothixene ()
P&D ID
PD075383
CAS
5591-45-7
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
2
DrugMatrix
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
11
Properties
(calculated by RDKit )
Molecular Weight
443.17
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
0
Rotatable Bonds
5
Ring Count
4
Aromatic Ring Count
2
cLogP
3.47
TPSA
43.86
Fraction CSP3
0.39
Chiral centers
0.0
Largest ring
6.0
QED
0.6
Structural alerts
1
styrene_B(8)
c:1:c:c-2:c(:c:c:1)-[#6](-c:3:c(-[$([#16;X2]),$([#6;X4])]-2):c:c:[c;!H0,$(c-[#17]),$(c-[#6;X4])](:c:3))=[#6]-[#6]
PAINS Family C
Related compounds
Custom attributes
(extracted from source data)
Source data
