![CAS 439939-70-5 2-(4-bromophenoxy)-1-{4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/439939-70-5.gif)
CAS RN: 439939-70-5
2-(4-bromophenoxy)-1-{4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}ethanone
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250823 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS439939-70-5
- Purity/Analytical Methods: >99.0%
439939-70-5 / 2-(4-bromophenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
Basic Information
CAS
439939-70-5
Multi CAS
No
Molecular Formula
BC18H18N2O4RfS
Molecular Weight
457.300000
Exact Mass
456.015470
InChI
InChI=1S/C18H18BrFN2O4S/c19-14-1-5-16(6-2-14)26-13-18(23)21-9-11-22(12-10-21)27(24,25)17-7-3-15(20)4-8-17/h1-8H,9-13H2
InChIKey
BZYQVDSFTPMSMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
101.38
TPSA
66.92
LogP / Solubility
WLOGP
2.5
MLOGP
2.23
XLogP3
2.8
Consensus LogP
2.51
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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