![CAS 898758-52-6 4′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]-3,4,5-TRIFLUOROBENZOPHENONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898758-52-6.gif)
CAS RN: 898758-52-6
4′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]-3,4,5-TRIFLUOROBENZOPHENONE
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.20260211 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898758-52-6
- Purity/Analytical Methods: >99.0%
898758-52-6 / [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(3,4,5-trifluorophenyl)methanone
Basic Information
CAS
898758-52-6
Multi CAS
No
Molecular Formula
C21F3H20NO3
Molecular Weight
391.400000
Exact Mass
391.139528
InChI
InChI=1S/C21H20F3NO3/c22-17-11-16(12-18(23)19(17)24)20(26)15-3-1-14(2-4-15)13-25-7-5-21(6-8-25)27-9-10-28-21/h1-4,11-12H,5-10,13H2
InChIKey
YBDPEZAEZVOVTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
95.34
TPSA
38.77
LogP / Solubility
WLOGP
3.67
MLOGP
3.26
XLogP3
3.3
Consensus LogP
3.41
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5
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
4
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