General
Preferred name
METHOTREXATE
Synonyms
METHOTREXATE HYDRATE ()
Amethopterin (R,S) ()
P&D ID
PD013137
CAS
60388-53-6
82334-40-5
59-05-2
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 ]]
Cell lines
1
Organisms
0
Compound Sets
4
DrugMatrix
Prestwick Chemical Library
ReFrame library
The Spectrum Collection
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
30
Properties
(calculated by RDKit )
Molecular Weight
454.17
Hydrogen Bond Acceptors
10
Hydrogen Bond Donors
5
Rotatable Bonds
9
Ring Count
3
Aromatic Ring Count
3
cLogP
0.27
TPSA
210.54
Fraction CSP3
0.25
Chiral centers
1.0
Largest ring
6.0
QED
0.29
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
