methotrexate

Ligand id: 4815

Name: methotrexate

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 10
Topological polar surface area 210.54
Molecular weight 454.17
XLogP -2.58
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
Reduced folate transporter 1
Proton-coupled folate transporter 1
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
dihydrofolate reductase Inhibitor Inhibition 8.9 pKi - 3
pKi 8.9 (Ki 1.2x10-9 M) [3]
Selectivity at human transporters
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
Reduced folate transporter 1 Inhibitor Inhibition 5.3 pKi - 2
pKi 5.3 (Ki 4.7x10-6 M) [2]
Description: Inhibition of [3H]methotrexate uptake by CCRF-CEM (human T lymphoblast) cells.