![CAS 254452-88-5 (3S,5R,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoic Acid CalciuM Salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/254452-88-5.gif)
CAS RN: 254452-88-5
(3S,5R,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoic Acid CalciuM Salt
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250816 | 1mg / 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS254452-88-5
- Purity/Analytical Methods: >99.0%
254452-88-5 / calcium;(E,3S,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
Basic Information
CAS
254452-88-5
Multi CAS
No
Molecular Formula
C25H26CaFNO4
Molecular Weight
463.600000
Exact Mass
463.147177
SMILES
[H-].[H-].C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)C4=CC=C(C=C4)F.[Ca+2]
InChI
InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m0/s1
InChIKey
VGYFMXBACGZSIL-JUFISIKESA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
125.01
TPSA
90.65
LogP / Solubility
WLOGP
4.36
MLOGP
3.87
XLogP3
4.36
Consensus LogP
4.2
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.25
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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