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CAS 22248-63-1 2-[[(2R)-3-decanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium molecular structure lightbox
CAS RN: 22248-63-1

2-[[(2R)-3-decanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260421 25mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22248-63-1
  • Purity/Analytical Methods: >99.0%
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22248-63-1 / [(2R)-3-decanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 22248-63-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
22248-63-1
Multi CAS
No
Molecular Formula
C18H38NO7P
Molecular Weight
411.500000
Exact Mass
411.238590
SMILES
CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
InChI
InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/t17-/m1/s1
InChIKey
SECPDKKEUKDCPG-QGZVFWFLSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.94
Rotatable bonds
17
H-bond acceptors
7
H-bond donors
1
Molar refractivity
101.99
TPSA
105.12

LogP / Solubility

WLOGP
2.24
MLOGP
2
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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