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CAS 94359-12-3 C22 Sphingomyelin (d18:1/22:0) molecular structure lightbox
CAS RN: 94359-12-3

C22 Sphingomyelin (d18:1/22:0)

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  • Product code: starshine_CAS94359-12-3
  • Purity/Analytical Methods: >99.0%
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94359-12-3 / [(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 94359-12-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
94359-12-3
Multi CAS
Yes
Molecular Formula
C45H91N2O6P
Molecular Weight
787.200000
Exact Mass
786.661476
InChI
InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m0/s1
InChIKey
FJJANLYCZUNFSE-TWKUQIQBSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.93
Rotatable bonds
42
H-bond acceptors
6
H-bond donors
2
Molar refractivity
228.58
TPSA
107.92

LogP / Solubility

WLOGP
12.12
MLOGP
10.74
XLogP3
15.5
Consensus LogP
12.79
Log S (ESOL)
-9.58
Class (ESOL)
Insoluble
Log S (Ali)
-14.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.88
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)
1.08

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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