CAS RN: 2096999-92-5
JAK-IN-5
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.20251226 | 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2096999-92-5
- Purity/Analytical Methods: >99.0%
2096999-92-5 / 5-ethyl-2-fluoro-4-[3-[5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
Basic Information
CAS
2096999-92-5
Multi CAS
No
Molecular Formula
C27H31FN6O
Molecular Weight
474.600000
Exact Mass
474.254338
SMILES
CCC1=CC(=C(C=C1C2=CC3=C(C=C2)C(=NN3)C4=NC5=C(N4)CN(CC5)C6CCN(CC6)C)F)O
InChI
InChI=1S/C27H31FN6O/c1-3-16-13-25(35)21(28)14-20(16)17-4-5-19-23(12-17)31-32-26(19)27-29-22-8-11-34(15-24(22)30-27)18-6-9-33(2)10-7-18/h4-5,12-14,18,35H,3,6-11,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKey
YEGFDJOAFMPJSE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
20
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
134.75
TPSA
84.07
LogP / Solubility
WLOGP
4.48
MLOGP
3.97
XLogP3
4.1
Consensus LogP
4.18
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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