![CAS 898781-20-9 CYCLOHEXYL 2-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]PHENYL KETONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898781-20-9.gif)
CAS RN: 898781-20-9
CYCLOHEXYL 2-[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.20260205 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898781-20-9
- Purity/Analytical Methods: >99.0%
898781-20-9 / cyclohexyl-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
Basic Information
CAS
898781-20-9
Multi CAS
No
Molecular Formula
C21H29NO3
Molecular Weight
343.500000
Exact Mass
343.214744
InChI
InChI=1S/C21H29NO3/c23-20(17-6-2-1-3-7-17)19-9-5-4-8-18(19)16-22-12-10-21(11-13-22)24-14-15-25-21/h4-5,8-9,17H,1-3,6-7,10-16H2
InChIKey
YVEBVPQFCZONAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
96.49
TPSA
38.77
LogP / Solubility
WLOGP
3.79
MLOGP
3.35
XLogP3
3.5
Consensus LogP
3.55
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-2.13
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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