UCSF

ZINC00002227

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 21 Yes

CAS Numbers: 550-70-9 , [486-12-4]

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) 3.47 11.66 -30.44 1 2 1 17 279.407 4
Hi High (pH 8-9.5) 3.47 9.2 -5.42 0 2 0 16 278.399 4

Vendor Notes

Note Type Comments Provided By
biological_use Used to combat the symptoms associated with allergies ZereneX Building Blocks
PUBCHEM_PATENT_ID EP0842175A1; US5753671; US5866588 IBM Patent Data
mechanism Histamine H 1 -receptor antagonist IBScreen Bioactives
mechanism Over-the-counter antihistamine IBScreen Bioactives IBScreen Bioactives
biological_use Used to combat the symptoms associated with allergies IBScreen Bioactives

Activity (Go SEA)

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