UCSF

ZINC04072146

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 4th, 2005 11 Yes

Popular Name: (S)-1-Benzylpropylaminehydrochloride (S)-1-Benzylpropylaminehydrochlo…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 20735-15-3 , 30543-88-5 , 53309-89-0 , 87923-46-4

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) 1.86 4.82 -39.09 3 1 1 28 150.245 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.80e-01 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 6500 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 6500 0.66 Functional ≤ 10μM

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