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CAS 1246304-33-5 N-oleoyl-ceraMide-1-phosphate (aMMoniuM salt) molecular structure lightbox
CAS RN: 1246304-33-5

N-oleoyl-ceraMide-1-phosphate (aMMoniuM salt)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250818 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1246304-33-5
  • Purity/Analytical Methods: >99.0%
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1246304-33-5 / diazanium;[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enyl] phosphate

Standard CAS: 1246304-33-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246304-33-5
Multi CAS
No
Molecular Formula
C36H76N3O6P
Molecular Weight
678.000000
Exact Mass
677.547174
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC/C=C\CCCCCCCC)O.[NH4+].[NH4+]
InChI
InChI=1S/C36H70NO6P.2H3N/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;;/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42);2*1H3/b18-17-,31-29+;;/t34-,35+;;/m0../s1
InChIKey
AXNAECNIIYPKQS-AQZJIPFRSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.86
Rotatable bonds
33
H-bond acceptors
6
H-bond donors
4
Molar refractivity
193.14
TPSA
194.75

LogP / Solubility

WLOGP
9.72
MLOGP
8.62
XLogP3
9.72
Consensus LogP
9.35
Log S (ESOL)
-7.99
Class (ESOL)
Insoluble
Log S (Ali)
-12.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.05

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

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