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CAS 26158-81-6 2-[(1-oxohexadecyl)oxy]ethyl stearate molecular structure lightbox
CAS RN: 26158-81-6

2-[(1-oxohexadecyl)oxy]ethyl stearate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250502 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS26158-81-6
  • Purity/Analytical Methods: >99.0%
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26158-81-6 / 2-hexadecanoyloxyethyl octadecanoate

Standard CAS: 26158-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26158-81-6
Multi CAS
No
Molecular Formula
C36H70O4
Molecular Weight
566.900000
Exact Mass
566.527411
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(38)40-34-33-39-35(37)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKey
ZAFVQJIDGCGDJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.94
Rotatable bonds
33
H-bond acceptors
4
Molar refractivity
171.78
TPSA
52.6

LogP / Solubility

WLOGP
11.82
MLOGP
10.44
XLogP3
15.7
Consensus LogP
12.65
Log S (ESOL)
-8.62
Class (ESOL)
Insoluble
Log S (Ali)
-12.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.21

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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