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CAS 475662-40-9 SphingoMyelin (Milk, Bovine) molecular structure lightbox
CAS RN: 475662-40-9

SphingoMyelin (Milk, Bovine)

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Batchno.20260104 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS475662-40-9
  • Purity/Analytical Methods: >99.0%
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475662-40-9 / [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 475662-40-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
475662-40-9
Multi CAS
Yes
Molecular Formula
C46H93N2O6P
Molecular Weight
801.200000
Exact Mass
800.677126
InChI
InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m0/s1
InChIKey
SXZWBNWTCVLZJN-NMIJJABPSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.93
Rotatable bonds
43
H-bond acceptors
6
H-bond donors
2
Molar refractivity
233.2
TPSA
107.92

LogP / Solubility

WLOGP
12.51
MLOGP
11.08
XLogP3
16.1
Consensus LogP
13.23
Log S (ESOL)
-9.85
Class (ESOL)
Insoluble
Log S (Ali)
-15.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.41
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)
1.27

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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