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CAS 51779-96-5 dinervonylphosphatidylcholine molecular structure lightbox
CAS RN: 51779-96-5

dinervonylphosphatidylcholine

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Batchno.20250924 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS51779-96-5
  • Purity/Analytical Methods: >99.0%
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51779-96-5 / [(2R)-2,3-bis[[(Z)-tetracos-15-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 51779-96-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
51779-96-5
Multi CAS
Yes
Molecular Formula
C56H108NO8P
Molecular Weight
954.400000
Exact Mass
953.781256
InChI
InChI=1S/C56H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,54H,6-19,24-53H2,1-5H3/b22-20-,23-21-/t54-/m1/s1
InChIKey
REWNAIYQZZOESC-CGKZWXATSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.89
Rotatable bonds
52
H-bond acceptors
8
Molar refractivity
277.56
TPSA
111.19

LogP / Solubility

WLOGP
16.41
MLOGP
14.53
XLogP3
20.3
Consensus LogP
17.08
Log S (ESOL)
-12.66
Class (ESOL)
Insoluble
Log S (Ali)
-19.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
3.11

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
5

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