CAS RN: 1246303-18-3
N-lignoceroyl-D-erythro-dihydroceraMide-1-phosphate (aMMoniuM salt)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250701 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1246303-18-3
- Purity/Analytical Methods: >99.0%
1246303-18-3 / diazanium;[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl] phosphate
Basic Information
CAS
1246303-18-3
Multi CAS
No
Molecular Formula
C42H92N3O6P
Molecular Weight
766.200000
Exact Mass
765.672375
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](CCCCCCCCCCCCCCC)O.[NH4+].[NH4+]
InChI
InChI=1S/C42H86NO6P.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;;/h40-41,44H,3-39H2,1-2H3,(H,43,45)(H2,46,47,48);2*1H3/t40-,41+;;/m0../s1
InChIKey
ADFVSBAEXZLYGS-XBBUOXHPSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Fraction Csp3
0.98
Rotatable bonds
41
H-bond acceptors
6
H-bond donors
4
Molar refractivity
221.03
TPSA
194.75
LogP / Solubility
WLOGP
12.51
MLOGP
11.08
XLogP3
12.51
Consensus LogP
12.03
Log S (ESOL)
-9.77
Class (ESOL)
Insoluble
Log S (Ali)
-14.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.95
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)
1.49
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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