CAS RN: 121459-09-4
C26 Ceramide
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS121459-09-4
- Purity/Analytical Methods: >99.0%
121459-09-4 / N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide
Basic Information
CAS
121459-09-4
Multi CAS
No
Molecular Formula
C44H87NO3
Molecular Weight
678.200000
Exact Mass
677.668596
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46-47H,3-36,38,40-41H2,1-2H3,(H,45,48)/b39-37+/t42-,43+/m0/s1
InChIKey
CJROVRTUSFQVMR-GVOPMEMSSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
48
Fraction Csp3
0.93
Rotatable bonds
40
H-bond acceptors
3
H-bond donors
3
Molar refractivity
211.72
TPSA
69.56
LogP / Solubility
WLOGP
13.46
MLOGP
11.91
XLogP3
18.3
Consensus LogP
14.56
Log S (ESOL)
-9.89
Class (ESOL)
Insoluble
Log S (Ali)
-14.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.7
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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