UCSF

ZINC03831107

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 13 No

CAS Number: 125-64-4

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) 1.35 -0.39 -7.21 1 3 0 46 183.251 2

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.815 Bitter DB
ALOGPS_SOLUBILITY 1.13e+01 g/l DrugBank-withdrawn
PUBCHEM_PATENT_ID EP0110955A1; EP0110955B1; EP0276732B1; EP0305756A1; EP0305756B1; EP0327766A2; EP0335545A2; EP0335545B2; EP0386232B2; EP0475160B1; EP0493513B1; EP0496839B1; EP0539493A1; EP0539493B1; EP0608893A1; EP0626850A1; EP0712293A1; EP0740548A1; EP0901793A1; EP091482 IBM Patent Data

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