ethyl 1-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazole-5-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI005068
- Name
- ethyl 1-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazole-5-carboxylate
- Molecular Formula
- C21H30N4O4
- Molecular Weight
- 402.2267054 g/mol
- Structure
-
- IUPAC Name
- ethyl 1-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazole-5-carboxylate
- InChI
- InChI=1S/C21H30N4O4/c1-3-5-6-7-8-9-10-17-11-13-19(14-12-17)29-16-18(26)15-25-20(22-23-24-25)21(27)28-4-2/h11-14H,3-10,15-16H2,1-2H3
- InChI Key
- OSIIEZSTVXVUDU-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2C(=O)OCC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
402.2267054 g/mol
Computed by RDKit
- logP
-
4.262
Computed by ALOGPS
- logS
-
-4.562
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
14
Computed by RDKit
- Topological Polar Surface Area
-
96.2 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.