![CAS 474944-16-6 1,2-dipalMitoyl-sn-glycero-3-phosphoethanolaMine-N-[3-(2-pyridyldithio)propionate] (sodiuM salt) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/474944-16-6.gif)
CAS RN: 474944-16-6
1,2-dipalMitoyl-sn-glycero-3-phosphoethanolaMine-N-[3-(2-pyridyldithio)propionate] (sodiuM salt)
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS474944-16-6
- Purity/Analytical Methods: >99.0%
474944-16-6 / [2-hexadecanoyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
Basic Information
CAS
474944-16-6
Multi CAS
Yes
Molecular Formula
C45H81N2O9PS2
Molecular Weight
889.200000
Exact Mass
888.512112
InChI
InChI=1S/C45H81N2O9PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-44(49)53-39-41(56-45(50)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-55-57(51,52)54-37-36-46-42(48)34-38-58-59-43-31-29-30-35-47-43/h29-31,35,41H,3-28,32-34,36-40H2,1-2H3,(H,46,48)(H,51,52)
InChIKey
FKHHBNZLKDHJAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
59
Aromatic heavy atom count
6
Fraction Csp3
0.82
Rotatable bonds
43
H-bond acceptors
11
H-bond donors
2
Molar refractivity
243.37
TPSA
150.35
LogP / Solubility
WLOGP
12.88
MLOGP
11.42
XLogP3
14.2
Consensus LogP
12.83
Log S (ESOL)
-10.7
Class (ESOL)
Insoluble
Log S (Ali)
-16.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.29
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1
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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