CAS RN: 1426916-00-8
ML-299
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251029 | 500μg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1426916-00-8
- Purity/Analytical Methods: >99.0%
1426916-00-8 / 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
Basic Information
CAS
1426916-00-8
Multi CAS
No
Molecular Formula
C23H26BrFN4O2
Molecular Weight
489.400000
Exact Mass
488.122320
SMILES
C[C@@H](CN1CCC2(CC1)C(=O)NCN2C3=CC(=CC=C3)F)NC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKey
RFKXAYJUFUZBMA-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
121.36
TPSA
64.68
LogP / Solubility
WLOGP
3.14
MLOGP
2.79
XLogP3
3.5
Consensus LogP
3.14
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
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)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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