UCSF

ZINC01530768

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 25 Yes

Popular Name: Propoxyphene Propoxyphene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 17140-78-2 , 34427-79-7 , [72050-78-3]

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) 4.98 13.25 -40.81 1 3 1 31 340.487 9 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 5.517 Bitter DB
ALOGPS_SOLUBILITY 4.19e-03 g/l DrugBank-approved
PUBCHEM_PATENT_ID US5817529 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2754 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 2754.2287 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

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