CAS RN: 2055048-45-6
Active-Mono-Sulfone-PEG8-acid
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.20251117 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2055048-45-6
- Purity/Analytical Methods: >99.0%
2055048-45-6 / 3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2055048-45-6
Multi CAS
No
Molecular Formula
C37H53NO14S
Molecular Weight
767.900000
Exact Mass
767.318677
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC(=C)C(=O)C2=CC=C(C=C2)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C37H53NO14S/c1-30-3-9-34(10-4-30)53(43,44)29-31(2)36(41)32-5-7-33(8-6-32)37(42)38-12-14-46-16-18-48-20-22-50-24-26-52-28-27-51-25-23-49-21-19-47-17-15-45-13-11-35(39)40/h3-10H,2,11-29H2,1H3,(H,38,42)(H,39,40)
InChIKey
YYYREZMWSVJNLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
33
H-bond acceptors
13
H-bond donors
2
Molar refractivity
194.28
TPSA
191.45
LogP / Solubility
WLOGP
2.55
MLOGP
2.31
XLogP3
0.9
Consensus LogP
1.92
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.6
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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