CAS RN: 1426916-02-0
ML298
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250907 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1426916-02-0
- Purity/Analytical Methods: >99.0%
1426916-02-0 / 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
Basic Information
CAS
1426916-02-0
Multi CAS
No
Molecular Formula
C22H23F3N4O2
Molecular Weight
432.400000
Exact Mass
432.177310
SMILES
C1CN(CCC12C(=O)NCN2C3=CC(=CC=C3)F)CCNC(=O)C4=CC(=C(C=C4)F)F
InChI
InChI=1S/C22H23F3N4O2/c23-16-2-1-3-17(13-16)29-14-27-21(31)22(29)6-9-28(10-7-22)11-8-26-20(30)15-4-5-18(24)19(25)12-15/h1-5,12-13H,6-11,14H2,(H,26,30)(H,27,31)
InChIKey
XAPVAKKLQGLNOY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
108.98
TPSA
64.68
LogP / Solubility
WLOGP
2.26
MLOGP
2.02
XLogP3
2.9
Consensus LogP
2.39
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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
No
Log Kp (skin permeation)
-3.75
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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