![CAS 898762-13-5 3-CHLORO-3′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]-5-FLUOROBENZOPHENONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898762-13-5.gif)
CAS RN: 898762-13-5
3-CHLORO-3′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]-5-FLUOROBENZOPHENONE
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.20260623 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898762-13-5
- Purity/Analytical Methods: >99.0%
898762-13-5 / (3-chloro-5-fluorophenyl)-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
Basic Information
CAS
898762-13-5
Multi CAS
No
Molecular Formula
C21H21CLFNO3
Molecular Weight
389.800000
Exact Mass
389.119399
InChI
InChI=1S/C21H21ClFNO3/c22-18-11-17(12-19(23)13-18)20(25)16-3-1-2-15(10-16)14-24-6-4-21(5-7-24)26-8-9-27-21/h1-3,10-13H,4-9,14H2
InChIKey
PXRDSSAJVKHQDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
100.43
TPSA
38.77
LogP / Solubility
WLOGP
4.05
MLOGP
3.59
XLogP3
3.8
Consensus LogP
3.81
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22
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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