![CAS 942474-61-5 8-[4-(Ethylsulphonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB4956536.gif)
CAS RN: 942474-61-5
8-[4-(Ethylsulphonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane
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.20250218 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS942474-61-5
- Purity/Analytical Methods: >99.0%
942474-61-5 / 8-(4-ethylsulfonyl-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
Basic Information
CAS
942474-61-5
Multi CAS
No
Molecular Formula
C15H20N2O6S
Molecular Weight
356.400000
Exact Mass
356.104208
InChI
InChI=1S/C15H20N2O6S/c1-2-24(20,21)12-3-4-13(14(11-12)17(18)19)16-7-5-15(6-8-16)22-9-10-23-15/h3-4,11H,2,5-10H2,1H3
InChIKey
IXDCEECUTHVXMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
86.91
TPSA
98.98
LogP / Solubility
WLOGP
1.73
MLOGP
1.54
XLogP3
1.4
Consensus LogP
1.56
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
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
3.5
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