CAS RN: 2226534-49-0
Y06137
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.20250619 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2226534-49-0
- Purity/Analytical Methods: >99.0%
2226534-49-0 / 5-[1-(cyclohexylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]benzimidazol-2-yl]-3-methyl-1,2-benzoxazole
Basic Information
CAS
2226534-49-0
Multi CAS
No
Molecular Formula
C27H32N4O2
Molecular Weight
444.600000
Exact Mass
444.252526
SMILES
C[C@H]1COCCN1C2=CC3=C(C=C2)N=C(N3CC4CCCCC4)C5=CC6=C(C=C5)ON=C6C
InChI
InChI=1S/C27H32N4O2/c1-18-17-32-13-12-30(18)22-9-10-24-25(15-22)31(16-20-6-4-3-5-7-20)27(28-24)21-8-11-26-23(14-21)19(2)29-33-26/h8-11,14-15,18,20H,3-7,12-13,16-17H2,1-2H3/t18-/m0/s1
InChIKey
JYCNBHVRGVCHIQ-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
131.67
TPSA
56.32
LogP / Solubility
WLOGP
5.96
MLOGP
5.27
XLogP3
5.8
Consensus LogP
5.68
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-7.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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