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CAS 2055042-59-4 N-(Amino-PEG3)-N-bis(PEG3-acid) HCl salt molecular structure lightbox
CAS RN: 2055042-59-4

N-(Amino-PEG3)-N-bis(PEG3-acid) HCl salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2055042-59-4
  • Purity/Analytical Methods: >99.0%
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2055042-59-4 / 3-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 2055042-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055042-59-4
Multi CAS
No
Molecular Formula
C26H52N2O13
Molecular Weight
600.700000
Exact Mass
600.346940
SMILES
C(COCCOCCOCCN(CCOCCOCCOCCC(=O)O)CCOCCOCCOCCN)C(=O)O
InChI
InChI=1S/C26H52N2O13/c27-3-9-35-15-21-41-24-18-38-12-6-28(4-10-36-16-22-39-19-13-33-7-1-25(29)30)5-11-37-17-23-40-20-14-34-8-2-26(31)32/h1-24,27H2,(H,29,30)(H,31,32)
InChIKey
UHOXWPGAUQMIHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.92
Rotatable bonds
35
H-bond acceptors
13
H-bond donors
3
Molar refractivity
147.37
TPSA
186.93

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.53
XLogP3
-7.6
Consensus LogP
-2.93
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.85

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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