CAS RN: 2125472-55-9
EMpagliflozin iMpurity 13
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.20260301 | 10mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2125472-55-9
- Purity/Analytical Methods: >99.0%
2125472-55-9 / [2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
Basic Information
CAS
2125472-55-9
Multi CAS
No
Molecular Formula
C23H25ClO8
Molecular Weight
464.900000
Exact Mass
464.123795
SMILES
C1COC[C@H]1OC2=CC=C(C=C2)C(=O)C3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl
InChI
InChI=1S/C23H25ClO8/c24-17-6-3-13(23-22(29)21(28)20(27)18(10-25)32-23)9-16(17)19(26)12-1-4-14(5-2-12)31-15-7-8-30-11-15/h1-6,9,15,18,20-23,25,27-29H,7-8,10-11H2/t15-,18+,20+,21-,22+,23-/m0/s1
InChIKey
OFYBCESELYGDJT-BPIZAFOJSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
4
Molar refractivity
113.9
TPSA
125.68
LogP / Solubility
WLOGP
1.25
MLOGP
1.13
XLogP3
1.5
Consensus LogP
1.29
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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