![CAS 898782-04-2 ETHYL 4-[4-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]PHENYL]-4-OXOBUTYRATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898782-04-2.gif)
CAS RN: 898782-04-2
ETHYL 4-[4-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]PHENYL]-4-OXOBUTYRATE
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.20251204 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898782-04-2
- Purity/Analytical Methods: >99.0%
898782-04-2 / ethyl 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-4-oxobutanoate
Basic Information
CAS
898782-04-2
Multi CAS
No
Molecular Formula
C20H27NO5
Molecular Weight
361.400000
Exact Mass
361.188923
InChI
InChI=1S/C20H27NO5/c1-2-24-19(23)8-7-18(22)17-5-3-16(4-6-17)15-21-11-9-20(10-12-21)25-13-14-26-20/h3-6H,2,7-15H2,1H3
InChIKey
GRKHPCGGQOZDEV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
95.79
TPSA
65.07
LogP / Solubility
WLOGP
2.55
MLOGP
2.26
XLogP3
1.5
Consensus LogP
2.1
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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)
-3.11
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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