UCSF

ZINC03830746

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 35 Yes

Popular Name: 654 654

Find On: PubMed — Wikipedia — Google

CAS Number: 316-42-7

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) 3.64 12.16 -129.45 3 6 2 58 482.665 7 ↓
Hi High (pH 8-9.5) 3.64 9.18 -11.51 1 6 0 52 480.649 7 ↓
Mid Mid (pH 6-8) 3.64 10.9 -50.91 2 6 1 53 481.657 7 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 6.956 Bitter DB
PUBCHEM_PATENT_ID EP0305968A2; US5239066; US5662908 IBM Patent Data

Activity (Go SEA)

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