![CAS 898761-29-0 3′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]-2-METHYL BENZOPHENONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898761-29-0.gif)
CAS RN: 898761-29-0
3′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]-2-METHYL 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.20260419 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898761-29-0
- Purity/Analytical Methods: >99.0%
898761-29-0 / [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(2-methylphenyl)methanone
Basic Information
CAS
898761-29-0
Multi CAS
No
Molecular Formula
C22H25NO3
Molecular Weight
351.400000
Exact Mass
351.183444
InChI
InChI=1S/C22H25NO3/c1-17-5-2-3-8-20(17)21(24)19-7-4-6-18(15-19)16-23-11-9-22(10-12-23)25-13-14-26-22/h2-8,15H,9-14,16H2,1H3
InChIKey
ZQHGJHYXDBQQSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
100.2
TPSA
38.77
LogP / Solubility
WLOGP
3.56
MLOGP
3.16
XLogP3
3.4
Consensus LogP
3.37
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
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)
-2.33
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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