CAS RN: 2226517-76-4
SGC-GAK-1
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260308 | 1mg / 5mg / 10mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS2226517-76-4
- Purity/Analytical Methods: >99.0%
2226517-76-4 / 6-bromo-N-(3,4,5-trimethoxyphenyl)quinolin-4-amine
Basic Information
CAS
2226517-76-4
Multi CAS
No
Molecular Formula
C18H17BrN2O3
Molecular Weight
389.200000
Exact Mass
388.042250
SMILES
COC1=CC(=CC(=C1OC)OC)NC2=C3C=C(C=CC3=NC=C2)Br
InChI
InChI=1S/C18H17BrN2O3/c1-22-16-9-12(10-17(23-2)18(16)24-3)21-15-6-7-20-14-5-4-11(19)8-13(14)15/h4-10H,1-3H3,(H,20,21)
InChIKey
AUOSKLDNVNGKRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.82
TPSA
52.61
LogP / Solubility
WLOGP
4.77
MLOGP
4.22
XLogP3
4.3
Consensus LogP
4.43
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
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)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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