1-(4-butylphenyl)prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002628
- Name
- 1-(4-butylphenyl)prop-2-en-1-one
- Molecular Formula
- C13H16O
- Molecular Weight
- 188.12 g/mol
- Structure
-
- IUPAC Name
- 1-(4-butylphenyl)prop-2-en-1-one
- InChI
- InChI=1S/C13H16O/c1-3-5-6-11-7-9-12(10-8-11)13(14)4-2/h4,7-10H,2-3,5-6H2,1H3
- InChI Key
- XBEDEGIAIIRHMS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)c1ccc(CCCC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
188.12 g/mol
Computed by RDKit
- logP
-
3.84
Computed by ALOGPS
- logS
-
-4.75
Computed by ALOGPS
- Heavy Atom Count
-
14
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
-
5
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.