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CAS 2055041-20-6 Propargyl-PEG4-S-PEG4-acid molecular structure lightbox
CAS RN: 2055041-20-6

Propargyl-PEG4-S-PEG4-acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250508 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2055041-20-6
  • Purity/Analytical Methods: >99.0%
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2055041-20-6 / 3-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 2055041-20-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055041-20-6
Multi CAS
No
Molecular Formula
C22H40O10S
Molecular Weight
496.600000
Exact Mass
496.234219
SMILES
C#CCOCCOCCOCCOCCSCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C22H40O10S/c1-2-4-25-6-8-27-10-12-29-14-16-31-18-20-33-21-19-32-17-15-30-13-11-28-9-7-26-5-3-22(23)24/h1H,3-21H2,(H,23,24)
InChIKey
QVWMBQWXZOTYHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.86
Rotatable bonds
28
H-bond acceptors
10
H-bond donors
1
Molar refractivity
124.96
TPSA
111.14

LogP / Solubility

WLOGP
0.96
MLOGP
0.88
XLogP3
-0.7
Consensus LogP
0.38
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-5.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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