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CAS 55401-62-2 2-(Acetyloxy)octadecanoic acid 1-[(acetyloxy)methyl]ethyl ester molecular structure lightbox
CAS RN: 55401-62-2

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

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260107 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS55401-62-2
  • Purity/Analytical Methods: >99.0%
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55401-62-2 / 1,3-diacetyloxypropan-2-yl octadecanoate

Standard CAS: 55401-62-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55401-62-2
Multi CAS
Yes
Molecular Formula
C25H46O6
Molecular Weight
442.600000
Exact Mass
442.329439
InChI
InChI=1S/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-24(20-29-22(2)26)21-30-23(3)27/h24H,4-21H2,1-3H3
InChIKey
FLZMENQJJSKDLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.88
Rotatable bonds
21
H-bond acceptors
6
Molar refractivity
122.69
TPSA
78.9

LogP / Solubility

WLOGP
6.29
MLOGP
5.56
XLogP3
8.4
Consensus LogP
6.75
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.27
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)
-0.96

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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