CAS RN: 182493-45-4
N-hexanoyl-D-erythro-sphingosylphosphorylcholine
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.20250501 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS182493-45-4
- Purity/Analytical Methods: >99.0%
182493-45-4 / [(E,2S,3R)-2-(hexanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Basic Information
CAS
182493-45-4
Multi CAS
No
Molecular Formula
C29H59N2O6P
Molecular Weight
562.800000
Exact Mass
562.411075
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC)O
InChI
InChI=1S/C29H59N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-22-28(32)27(30-29(33)23-20-9-7-2)26-37-38(34,35)36-25-24-31(3,4)5/h21-22,27-28,32H,6-20,23-26H2,1-5H3,(H-,30,33,34,35)/b22-21+/t27-,28+/m0/s1
InChIKey
AHZZHULAOVWYNO-RRKDMDGFSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.9
Rotatable bonds
26
H-bond acceptors
6
H-bond donors
2
Molar refractivity
154.71
TPSA
107.92
LogP / Solubility
WLOGP
5.88
MLOGP
5.22
XLogP3
6.9
Consensus LogP
6
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.32
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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