2-(4-phenoxyphenyl)cycloprop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007221
- Name
- 2-(4-phenoxyphenyl)cycloprop-2-en-1-one
- Molecular Formula
- C15H10O2
- Molecular Weight
- 222.0680796 g/mol
- Structure
-
- IUPAC Name
- 2-(4-phenoxyphenyl)cycloprop-2-en-1-one
- InChI
- InChI=1S/C15H10O2/c16-15-10-14(15)11-6-8-13(9-7-11)17-12-4-2-1-3-5-12/h1-10H
- InChI Key
- DGVHLEMKWLRISG-UHFFFAOYSA-N
- Canonical SMILES
- O=c1cc1-c1ccc(Oc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
222.0680796 g/mol
Computed by RDKit
- logP
-
3.62
Computed by ALOGPS
- logS
-
-4.58
Computed by ALOGPS
- Heavy Atom Count
-
17
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
-
3
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 |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.