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CAS 2055041-17-1 Propargyl-PEG4-S-PEG4-Propargyl molecular structure lightbox
CAS RN: 2055041-17-1

Propargyl-PEG4-S-PEG4-Propargyl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250326 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2055041-17-1
  • Purity/Analytical Methods: >99.0%
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2055041-17-1 / 3-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-yne

Standard CAS: 2055041-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055041-17-1
Multi CAS
No
Molecular Formula
C22H38O8S
Molecular Weight
462.600000
Exact Mass
462.228739
SMILES
C#CCOCCOCCOCCOCCSCCOCCOCCOCCOCC#C
InChI
InChI=1S/C22H38O8S/c1-3-5-23-7-9-25-11-13-27-15-17-29-19-21-31-22-20-30-18-16-28-14-12-26-10-8-24-6-4-2/h1-2H,5-22H2
InChIKey
FWWYVRGWJPDTIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.82
Rotatable bonds
26
H-bond acceptors
9
Molar refractivity
121.54
TPSA
73.84

LogP / Solubility

WLOGP
1.12
MLOGP
1.02
XLogP3
-0.1
Consensus LogP
0.68
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.75

Drug-likeness / Medicinal Chemistry

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

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