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CAS 66161-58-8 sodium 3,6,9,12-tetraoxapentacosyl sulphate molecular structure lightbox
CAS RN: 66161-58-8

sodium 3,6,9,12-tetraoxapentacosyl sulphate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260605 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS66161-58-8
  • Purity/Analytical Methods: >99.0%
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66161-58-8 / sodium 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate

Standard CAS: 66161-58-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66161-58-8
Multi CAS
Yes
Molecular Formula
C21H43NAO8S
Molecular Weight
478.600000
Exact Mass
478.257634
InChI
InChI=1S/C21H44O8S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-14-15-26-16-17-27-18-19-28-20-21-29-30(22,23)24;/h2-21H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKey
VKSOIUJNYKLRSM-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
1
Rotatable bonds
25
H-bond acceptors
8
Molar refractivity
115.39
TPSA
103.35

LogP / Solubility

WLOGP
0.84
MLOGP
0.78
XLogP3
0.84
Consensus LogP
0.82
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.47
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)
-5.04

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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