1-(4-octylphenoxy)-3-(tetrazol-1-yl)propan-2-one
Inhibitor information
- CovInDB Inhibitor
- CI005053
- Name
- 1-(4-octylphenoxy)-3-(tetrazol-1-yl)propan-2-one
- Molecular Formula
- C18H26N4O2
- Molecular Weight
- 330.2055761 g/mol
- Structure
-
- IUPAC Name
- 1-(4-octylphenoxy)-3-(tetrazol-1-yl)propan-2-one
- InChI
- InChI=1S/C18H26N4O2/c1-2-3-4-5-6-7-8-16-9-11-18(12-10-16)24-14-17(23)13-22-15-19-20-21-22/h9-12,15H,2-8,13-14H2,1H3
- InChI Key
- PUODSXZOVIGWGR-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2cnnn2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
330.2055761 g/mol
Computed by RDKit
- logP
-
4.026
Computed by ALOGPS
- logS
-
-4.096
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
69.9 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
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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.