CAS RN: 280749-17-9
A 286982
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260309 | 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS280749-17-9
- Purity/Analytical Methods: >99.0%
280749-17-9 / (E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one
Basic Information
CAS
280749-17-9
Multi CAS
Yes
Molecular Formula
C24H27N3O4S
Molecular Weight
453.600000
Exact Mass
453.172228
InChI
InChI=1S/C24H27N3O4S/c1-17(2)20-6-4-5-7-22(20)32-23-10-8-19(16-21(23)27(30)31)9-11-24(29)26-14-12-25(13-15-26)18(3)28/h4-11,16-17H,12-15H2,1-3H3/b11-9+
InChIKey
HTGGAYLWTDOFDK-PKNBQFBNSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
125.62
TPSA
83.76
LogP / Solubility
WLOGP
4.57
MLOGP
4.05
XLogP3
4.1
Consensus LogP
4.24
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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