CAS RN: 1222776-76-2
WZ4141
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.20260414 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1222776-76-2
- Purity/Analytical Methods: >99.0%
1222776-76-2 / N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide
Basic Information
CAS
1222776-76-2
Multi CAS
No
Molecular Formula
C16H13N3O2
Molecular Weight
279.290000
Exact Mass
279.100777
SMILES
C=CC(=O)NC1=CC(=CC=C1)OC2=C3C=CNC3=NC=C2
InChI
InChI=1S/C16H13N3O2/c1-2-15(20)19-11-4-3-5-12(10-11)21-14-7-9-18-16-13(14)6-8-17-16/h2-10H,1H2,(H,17,18)(H,19,20)
InChIKey
TWGXYNUNPUPABD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.44
TPSA
67.01
LogP / Solubility
WLOGP
3.48
MLOGP
3.07
XLogP3
2.6
Consensus LogP
3.05
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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