CAS RN: 117985-57-6
ENANTIO-PAF (C16)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS117985-57-6
- Purity/Analytical Methods: >99.0%
117985-57-6 / (2-acetyloxy-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
RefChem:1065869 | 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-, inner salt, 4-oxide | Enantio-PAF C-16
Basic Information
CAS
117985-57-6
Multi CAS
Yes
Molecular Formula
C26H54NO7P
Molecular Weight
523.700000
Exact Mass
523.363790
SMILES
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
InChI
InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3
InChIKey
HVAUUPRFYPCOCA-UHFFFAOYSA-N
Synonyms
RefChem:1065869
3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-, inner salt, 4-oxide
Enantio-PAF C-16
enantio PAF C-16
ENANTIO-PAF (C16)
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.96
Rotatable bonds
25
H-bond acceptors
7
Molar refractivity
139.09
TPSA
94.12
LogP / Solubility
WLOGP
5.62
MLOGP
4.99
XLogP3
6.5
Consensus LogP
5.7
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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