![CAS 898762-61-3 ETHYL 5-[3-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]PHENYL]-5-OXOVALERATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898762-61-3.gif)
CAS RN: 898762-61-3
ETHYL 5-[3-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]PHENYL]-5-OXOVALERATE
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.20260131 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898762-61-3
- Purity/Analytical Methods: >99.0%
898762-61-3 / ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate
Basic Information
CAS
898762-61-3
Multi CAS
No
Molecular Formula
C21H29NO5
Molecular Weight
375.500000
Exact Mass
375.204573
InChI
InChI=1S/C21H29NO5/c1-2-25-20(24)8-4-7-19(23)18-6-3-5-17(15-18)16-22-11-9-21(10-12-22)26-13-14-27-21/h3,5-6,15H,2,4,7-14,16H2,1H3
InChIKey
XJRNKEIYSNRCBI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
100.4
TPSA
65.07
LogP / Solubility
WLOGP
2.94
MLOGP
2.61
XLogP3
1.9
Consensus LogP
2.48
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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