CAS RN: 2416241-96-6
Vonoprazan Impurity U2 Fumaric acid
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.20260608 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2416241-96-6
- Purity/Analytical Methods: >99.0%
2416241-96-6 / 5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-1,2,3,4-tetrahydropyridin-2-ol
Basic Information
CAS
2416241-96-6
Multi CAS
No
Molecular Formula
C17H20FN3O3S
Molecular Weight
365.400000
Exact Mass
365.120941
SMILES
CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CNC(CC3)O
InChI
InChI=1S/C17H20FN3O3S/c1-19-9-12-8-16(14-4-2-3-5-15(14)18)21(11-12)25(23,24)13-6-7-17(22)20-10-13/h2-5,8,10-11,17,19-20,22H,6-7,9H2,1H3
InChIKey
ZDSMONVNLPGXIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
93.37
TPSA
83.36
LogP / Solubility
WLOGP
1.73
MLOGP
1.55
XLogP3
1.5
Consensus LogP
1.59
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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