![CAS 898757-74-9 4′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]-4-THIOMETHYL BENZOPHENONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898757-74-9.gif)
CAS RN: 898757-74-9
4′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]-4-THIOMETHYL BENZOPHENONE
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.20250528 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898757-74-9
- Purity/Analytical Methods: >99.0%
898757-74-9 / [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone
Basic Information
CAS
898757-74-9
Multi CAS
No
Molecular Formula
C22H25NO3S
Molecular Weight
383.500000
Exact Mass
383.155515
InChI
InChI=1S/C22H25NO3S/c1-27-20-8-6-19(7-9-20)21(24)18-4-2-17(3-5-18)16-23-12-10-22(11-13-23)25-14-15-26-22/h2-9H,10-16H2,1H3
InChIKey
ULWNEUGIWIZULC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
107.24
TPSA
38.77
LogP / Solubility
WLOGP
3.98
MLOGP
3.52
XLogP3
3.6
Consensus LogP
3.7
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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