![CAS 898757-61-4 3-CYANO-4′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]BENZOPHENONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898757-61-4.gif)
CAS RN: 898757-61-4
3-CYANO-4′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)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.20251026 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898757-61-4
- Purity/Analytical Methods: >99.0%
898757-61-4 / 3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]benzonitrile
Basic Information
CAS
898757-61-4
Multi CAS
No
Molecular Formula
C22H22N2O3
Molecular Weight
362.400000
Exact Mass
362.163043
InChI
InChI=1S/C22H22N2O3/c23-15-18-2-1-3-20(14-18)21(25)19-6-4-17(5-7-19)16-24-10-8-22(9-11-24)26-12-13-27-22/h1-7,14H,8-13,16H2
InChIKey
SBLMRMORWVXNMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
100.18
TPSA
62.56
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
2.8
Consensus LogP
2.9
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
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)
-2.71
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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