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CAS 1670-26-4 D-erythro-Sphingosylphosphorylcholine (Synthetic) molecular structure lightbox
CAS RN: 1670-26-4

D-erythro-Sphingosylphosphorylcholine (Synthetic)

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2 package records0 with current stock1 grade group
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Batchno.20250902 1mg Out of stock Inquiry
Batchno.20260217 5mg Out of stock Inquiry
  • Product code: LIND920884
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1670-26-4 / [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 1670-26-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1670-26-4
Multi CAS
No
Molecular Formula
C23H49N2O5P
Molecular Weight
464.600000
Exact Mass
464.337910
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O
InChI
InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1
InChIKey
JLVSPVFPBBFMBE-HXSWCURESA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.91
Rotatable bonds
21
H-bond acceptors
6
H-bond donors
2
Molar refractivity
126.61
TPSA
104.84

LogP / Solubility

WLOGP
4.14
MLOGP
3.67
XLogP3
4.7
Consensus LogP
4.17
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62

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
4

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