CAS RN: 2055023-76-0
Azido-PEG3-Sulfone-PEG4-t-butyl ester
Product Availability
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS2055023-76-0
- Purity/Analytical Methods: >99.0%
2055023-76-0 / tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfonyl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2055023-76-0
Multi CAS
No
Molecular Formula
C23H45N3O11S
Molecular Weight
571.700000
Exact Mass
571.277480
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCOCCS(=O)(=O)CCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C23H45N3O11S/c1-23(2,3)37-22(27)4-6-30-8-10-32-12-13-34-15-17-36-19-21-38(28,29)20-18-35-16-14-33-11-9-31-7-5-25-26-24/h4-21H2,1-3H3
InChIKey
MSDYLVAJNIFYGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.96
Rotatable bonds
27
H-bond acceptors
12
Molar refractivity
138.86
TPSA
173.81
LogP / Solubility
WLOGP
1.56
MLOGP
1.42
XLogP3
0.3
Consensus LogP
1.09
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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