UCSF

ZINC62977712

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 21st, 2011 21 Yes

Popular Name: (1S,2R)-1-(4-bromo-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2R)-1-(4-bromo-2-thienyl)-1-…

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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) 2.82 7.01 -92.71 4 3 2 35 374.392 4 ↓
Hi High (pH 8-9.5) 2.82 6.65 -32.72 3 3 1 34 373.384 4 ↓
Hi High (pH 8-9.5) 2.82 4.55 -1.52 2 3 0 32 372.376 4 ↓
Hi High (pH 8-9.5) 2.82 4.74 -43.13 3 3 1 34 373.384 4 ↓

Activity (Go SEA)

Rings

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

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