UCSF

ZINC18456276

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2008 32 Yes

CAS Number: 4033-27-6

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.92 4.01 -128.38 6 13 -2 218 441.404 9
Lo Low (pH 4.5-6) -1.92 2.1 -72.78 7 13 -1 215 442.412 9

Vendor Notes

Note Type Comments Provided By
Therapy antidote to methotrexate toxicity SMDC MicroSource

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.