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CAS 474923-21-2 N-lauroyl-D-erythro-sphingosylphosphorylcholine molecular structure lightbox
CAS RN: 474923-21-2

N-lauroyl-D-erythro-sphingosylphosphorylcholine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250122 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS474923-21-2
  • Purity/Analytical Methods: >99.0%
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474923-21-2 / [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 474923-21-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
474923-21-2
Multi CAS
No
Molecular Formula
C35H71N2O6P
Molecular Weight
646.900000
Exact Mass
646.504975
InChI
InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/b28-26+/t33-,34+/m0/s1
InChIKey
HZCLJRFPXMKWHR-FEBLJDHQSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.91
Rotatable bonds
32
H-bond acceptors
6
H-bond donors
2
Molar refractivity
182.41
TPSA
107.92

LogP / Solubility

WLOGP
8.22
MLOGP
7.29
XLogP3
10.1
Consensus LogP
8.54
Log S (ESOL)
-6.92
Class (ESOL)
Insoluble
Log S (Ali)
-10.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.53
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)
-0.83

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
5.5

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