1-(4-propylphenyl)prop-2-en-1-one

Inhibitor information

CovInDB Inhibitor
CI002627
Name
1-(4-propylphenyl)prop-2-en-1-one
Molecular Formula
C12H14O
Molecular Weight
174.1 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-(4-propylphenyl)prop-2-en-1-one
InChI
InChI=1S/C12H14O/c1-3-5-10-6-8-11(9-7-10)12(13)4-2/h4,6-9H,2-3,5H2,1H3
InChI Key
WPARPFKFBCLZLT-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)c1ccc(CCC)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

174.1 g/mol

Computed by RDKit

logP

3.28

Computed by ALOGPS

logS

-4.09

Computed by ALOGPS

Heavy Atom Count

13

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

1

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

17.07 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

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Similar Natural compounds

No similar natural compounds found for this inhibitor.