CAS RN: 2100872-88-4
Dapagliflozin Open Ring
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.20260105 | 25mg / 50mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2100872-88-4
- Purity/Analytical Methods: >99.0%
2100872-88-4 / (2S,3R,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]hexane-1,2,3,4,5,6-hexol
Basic Information
CAS
2100872-88-4
Multi CAS
No
Molecular Formula
C21H27ClO7
Molecular Weight
426.900000
Exact Mass
426.144531
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)Cl
InChI
InChI=1S/C21H27ClO7/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)18(25)20(27)21(28)19(26)17(24)11-23/h3-8,10,17-21,23-28H,2,9,11H2,1H3/t17-,18?,19-,20+,21+/m1/s1
InChIKey
QXLZASULNNCSEF-WNTWWTRPSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
6
Molar refractivity
107.94
TPSA
130.61
LogP / Solubility
WLOGP
0.8
MLOGP
0.73
XLogP3
0.8
Consensus LogP
0.78
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
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)
-4.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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