![CAS 898782-13-3 ETHYL 7-[4-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]PHENYL]-7-OXOHEPTANOATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898782-13-3.gif)
CAS RN: 898782-13-3
ETHYL 7-[4-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]PHENYL]-7-OXOHEPTANOATE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260301 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898782-13-3
- Purity/Analytical Methods: >99.0%
898782-13-3 / ethyl 7-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-7-oxoheptanoate
Basic Information
CAS
898782-13-3
Multi CAS
No
Molecular Formula
C23H33NO5
Molecular Weight
403.500000
Exact Mass
403.235873
InChI
InChI=1S/C23H33NO5/c1-2-27-22(26)7-5-3-4-6-21(25)20-10-8-19(9-11-20)18-24-14-12-23(13-15-24)28-16-17-29-23/h8-11H,2-7,12-18H2,1H3
InChIKey
YBUQJZDFYVRJJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
109.64
TPSA
65.07
LogP / Solubility
WLOGP
3.72
MLOGP
3.3
XLogP3
2.8
Consensus LogP
3.27
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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- CAS RN: 898784-28-6
- Product Code: starshine_CAS898784-28-6
- Purity/Analytical method: >99.0%
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