CAS RN: 1294481-79-0
(2R)-2-Deoxy-2-fluoro-2-Methyl-D-erythro-pentonic acid-g-lactone 3,5-bis(4-chlorobenzoate)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260224 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1294481-79-0
- Purity/Analytical Methods: >99.0%
1294481-79-0 / [(2R,3R,4R)-3-(4-chlorobenzoyl)oxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl 4-chlorobenzoate
Basic Information
CAS
1294481-79-0
Multi CAS
No
Molecular Formula
C20H15Cl2FO6
Molecular Weight
441.200000
Exact Mass
440.022972
SMILES
C[C@]1([C@@H]([C@H](OC1=O)COC(=O)C2=CC=C(C=C2)Cl)OC(=O)C3=CC=C(C=C3)Cl)F
InChI
InChI=1S/C20H15Cl2FO6/c1-20(23)16(29-18(25)12-4-8-14(22)9-5-12)15(28-19(20)26)10-27-17(24)11-2-6-13(21)7-3-11/h2-9,15-16H,10H2,1H3/t15-,16-,20-/m1/s1
InChIKey
CTNZBYHJBWVNHD-JXXFODFXSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
101.78
TPSA
78.9
LogP / Solubility
WLOGP
4.03
MLOGP
3.57
XLogP3
5
Consensus LogP
4.2
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.47
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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