CAS RN: 116457-99-9
1-PALMITYLTHIO-2-PALMITOYLAMIDO-1,2-DIDEOXY-SN-GLYCERO-3-PHOSPHOCHOLINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250905 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS116457-99-9
- Purity/Analytical Methods: >99.0%
116457-99-9 / 2-[[(2S)-2-(hexadecanoylamino)-3-hexadecylsulfanylpropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
AKOS015914372
Basic Information
CAS
116457-99-9
Multi CAS
Yes
Molecular Formula
C40H84N2O5PS+
Molecular Weight
736.100000
Exact Mass
735.583857
SMILES
CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C40H83N2O5PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-38-39(37-47-48(44,45)46-35-34-42(3,4)5)41-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3,(H-,41,43,44,45)/p+1/t39-/m0/s1
InChIKey
WLWWVTPUDQTUJU-KDXMTYKHSA-O
Synonyms
AKOS015914372
Computed Properties
Structural Parameters
Heavy atom count
49
Fraction Csp3
0.97
Rotatable bonds
39
H-bond acceptors
5
H-bond donors
2
Molar refractivity
214.51
TPSA
84.86
LogP / Solubility
WLOGP
12.01
MLOGP
10.63
XLogP3
14.1
Consensus LogP
12.25
Log S (ESOL)
-9.39
Class (ESOL)
Insoluble
Log S (Ali)
-14.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.09
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)
1.31
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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