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CAS 1246303-20-7 N-lignoceroyl-ceraMide-1-phosphate (aMMoniuM salt) molecular structure lightbox
CAS RN: 1246303-20-7

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250206 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1246303-20-7
  • Purity/Analytical Methods: >99.0%
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1246303-20-7 / diazanium;[(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enyl] phosphate

Standard CAS: 1246303-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246303-20-7
Multi CAS
No
Molecular Formula
C42H90N3O6P
Molecular Weight
764.200000
Exact Mass
763.656725
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O.[NH4+].[NH4+]
InChI
InChI=1S/C42H84NO6P.2H3N/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2;;/h35,37,40-41,44H,3-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48);2*1H3/b37-35+;;/t40-,41+;;/m0../s1
InChIKey
LVZNOWSTPRWXNZ-CUFRBMJWSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Fraction Csp3
0.93
Rotatable bonds
40
H-bond acceptors
6
H-bond donors
4
Molar refractivity
220.93
TPSA
194.75

LogP / Solubility

WLOGP
12.29
MLOGP
10.88
XLogP3
12.29
Consensus LogP
11.82
Log S (ESOL)
-9.68
Class (ESOL)
Insoluble
Log S (Ali)
-14.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.63
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)
1.34

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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