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CAS 2353409-96-6 TCO-PEG6-NHS ester molecular structure lightbox
CAS RN: 2353409-96-6

TCO-PEG6-NHS ester

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Batch No.PackageAvailabilityInquiry
Batchno.20251211 25mg Out of stock Inquiry
  • Product code: starshine_CAS2353409-96-6
  • Purity/Analytical Methods: >99.0%
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2353409-96-6 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2353409-96-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2353409-96-6
Multi CAS
No
Molecular Formula
C28H46N2O12
Molecular Weight
602.700000
Exact Mass
602.305075
SMILES
C1CC=CCCC(C1)OC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C28H46N2O12/c31-25-8-9-26(32)30(25)42-27(33)10-12-35-14-16-37-18-20-39-22-23-40-21-19-38-17-15-36-13-11-29-28(34)41-24-6-4-2-1-3-5-7-24/h1-2,24H,3-23H2,(H,29,34)
InChIKey
ADJYXGBSZXWRNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.79
Rotatable bonds
23
H-bond acceptors
12
H-bond donors
1
Molar refractivity
147.21
TPSA
157.39

LogP / Solubility

WLOGP
1.7
MLOGP
1.54
XLogP3
0.3
Consensus LogP
1.18
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.75
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.19

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
4.5

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