UCSF

ZINC01705972

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 13 No

Popular Name: 3-Phenyl-1,1,1-trifluoropropan-2-one 3-Phenyl-1,1,1-trifluoropropan-2…

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CAS Numbers: 1544-53-2 , 350-92-5 , [350-92-5]

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) 2.21 3.7 -5.21 0 1 0 17 188.148 3 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 51-52?/2mm Alfa-Aesar
Boiling_Point 51-52°/2mm Alfa-Aesar
bp 58 - 59 (p=15 torr) MolMall (formerly Molecular Diversity Preservation International)
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Warnings Flammable Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 10 0.86 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 10 0.86 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 10 0.86 Binding ≤ 10μM

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