CAS RN: 383907-87-7
Sphingomyelin
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS383907-87-7
- Purity/Analytical Methods: >99.0%
383907-87-7 / [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Basic Information
CAS
383907-87-7
Multi CAS
Yes
Molecular Formula
C39H79N2O6P
Molecular Weight
703.000000
Exact Mass
702.567575
InChI
InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
InChIKey
RWKUXQNLWDTSLO-GWQJGLRPSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
48
Fraction Csp3
0.92
Rotatable bonds
36
H-bond acceptors
6
H-bond donors
2
Molar refractivity
200.88
TPSA
107.92
LogP / Solubility
WLOGP
9.78
MLOGP
8.67
XLogP3
12.3
Consensus LogP
10.25
Log S (ESOL)
-7.98
Class (ESOL)
Insoluble
Log S (Ali)
-12.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.67
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)
-0.07
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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