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CAS 55429-68-0 Icosanoic acid 2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl ester molecular structure lightbox
CAS RN: 55429-68-0

Icosanoic acid 2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250608 25mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS55429-68-0
  • Purity/Analytical Methods: >99.0%
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55429-68-0 / 1,3-diacetyloxypropan-2-yl icosanoate

Standard CAS: 55429-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
55429-68-0
Multi CAS
No
Molecular Formula
C27H50O6
Molecular Weight
470.700000
Exact Mass
470.360739
InChI
InChI=1S/C27H50O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-26(22-31-24(2)28)23-32-25(3)29/h26H,4-23H2,1-3H3
InChIKey
LJFXWMKIYBPHON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.89
Rotatable bonds
23
H-bond acceptors
6
Molar refractivity
131.93
TPSA
78.9

LogP / Solubility

WLOGP
7.07
MLOGP
6.25
XLogP3
9.5
Consensus LogP
7.61
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.34
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)
-0.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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