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CAS 2173125-29-4 S-acetyl-PEG3-phosphonic acid ethyl ester molecular structure lightbox
CAS RN: 2173125-29-4

S-acetyl-PEG3-phosphonic acid ethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250103 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2173125-29-4
  • Purity/Analytical Methods: >99.0%
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2173125-29-4 / S-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethyl] ethanethioate

Standard CAS: 2173125-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2173125-29-4
Multi CAS
No
Molecular Formula
C14H29O7PS
Molecular Weight
372.420000
Exact Mass
372.137161
SMILES
CCOP(=O)(CCOCCOCCOCCSC(=O)C)OCC
InChI
InChI=1S/C14H29O7PS/c1-4-20-22(16,21-5-2)12-10-18-8-6-17-7-9-19-11-13-23-14(3)15/h4-13H2,1-3H3
InChIKey
MVCCQMOSYHIVOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.93
Rotatable bonds
16
H-bond acceptors
8
Molar refractivity
91.32
TPSA
80.29

LogP / Solubility

WLOGP
2.58
MLOGP
2.29
XLogP3
0.2
Consensus LogP
1.69
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
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
Yes
Log Kp (skin permeation)
-3.16

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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