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CAS 2055041-21-7 Acid-PEG4-S-PEG4-Acid molecular structure lightbox
CAS RN: 2055041-21-7

Acid-PEG4-S-PEG4-Acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260417 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2055041-21-7
  • Purity/Analytical Methods: >99.0%
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2055041-21-7 / 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 2055041-21-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055041-21-7
Multi CAS
No
Molecular Formula
C22H42O12S
Molecular Weight
530.600000
Exact Mass
530.239698
SMILES
C(COCCOCCOCCOCCSCCOCCOCCOCCOCCC(=O)O)C(=O)O
InChI
InChI=1S/C22H42O12S/c23-21(24)1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-20-18-34-16-14-32-12-10-30-8-6-28-4-2-22(25)26/h1-20H2,(H,23,24)(H,25,26)
InChIKey
GRGLDHQIGLRPHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.91
Rotatable bonds
30
H-bond acceptors
11
H-bond donors
2
Molar refractivity
128.38
TPSA
148.44

LogP / Solubility

WLOGP
0.8
MLOGP
0.75
XLogP3
-1.3
Consensus LogP
0.08
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.37
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.39

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
2.5

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