![CAS 898762-52-2 CYCLOPENTYL 3-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]PHENYL KETONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898762-52-2.gif)
CAS RN: 898762-52-2
CYCLOPENTYL 3-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]PHENYL KETONE
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.20260607 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898762-52-2
- Purity/Analytical Methods: >99.0%
898762-52-2 / cyclopentyl-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
Basic Information
CAS
898762-52-2
Multi CAS
No
Molecular Formula
C20H27NO3
Molecular Weight
329.400000
Exact Mass
329.199094
InChI
InChI=1S/C20H27NO3/c22-19(17-5-1-2-6-17)18-7-3-4-16(14-18)15-21-10-8-20(9-11-21)23-12-13-24-20/h3-4,7,14,17H,1-2,5-6,8-13,15H2
InChIKey
QZDAPCOHJHNKPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
91.88
TPSA
38.77
LogP / Solubility
WLOGP
3.4
MLOGP
3.01
XLogP3
2.9
Consensus LogP
3.1
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
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
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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