2-(4-benzyloxyphenyl)cycloprop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007220
- Name
- 2-(4-benzyloxyphenyl)cycloprop-2-en-1-one
- Molecular Formula
- C16H12O2
- Molecular Weight
- 236.0837296 g/mol
- Structure
-
- IUPAC Name
- 2-(4-benzyloxyphenyl)cycloprop-2-en-1-one
- InChI
- InChI=1S/C16H12O2/c17-16-10-15(16)13-6-8-14(9-7-13)18-11-12-4-2-1-3-5-12/h1-10H,11H2
- InChI Key
- OGCGRAGBALWTBK-UHFFFAOYSA-N
- Canonical SMILES
- O=c1cc1-c1ccc(OCc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
236.0837296 g/mol
Computed by RDKit
- logP
-
3.45
Computed by ALOGPS
- logS
-
-4.58
Computed by ALOGPS
- Heavy Atom Count
-
18
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
26.3 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.