UCSF

ZINC13451488

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 32 No

Popular Name: (5S)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-5-(4-pyridyl)-5H-pyrrol-2-o (5S)-1-(2-dimethylaminoethyl)-3-…

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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) 2.67 10.53 -73.6 1 7 0 87 437.54 9 ↓
Hi High (pH 8-9.5) 2.67 7.99 -56.06 0 7 -1 86 436.532 9 ↓
Mid Mid (pH 6-8) 3.12 9.45 -61.01 2 7 1 84 438.548 8 ↓
Mid Mid (pH 6-8) 2.09 10.46 -64.65 1 7 1 81 438.548 9 ↓
Lo Low (pH 4.5-6) 2.67 10.03 -107.55 3 7 2 85 439.556 9 ↓
Lo Low (pH 4.5-6) 2.09 10.74 -122.48 2 7 2 82 439.556 9 ↓

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