CAS RN: 253685-27-7
1,2-didecanoyl-sn-glycero-3-phosphoethanolaMine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS253685-27-7
- Purity/Analytical Methods: >99.0%
253685-27-7 / [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] decanoate
Basic Information
CAS
253685-27-7
Multi CAS
No
Molecular Formula
C25H50NO8P
Molecular Weight
523.600000
Exact Mass
523.327405
SMILES
CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC
InChI
InChI=1S/C25H50NO8P/c1-3-5-7-9-11-13-15-17-24(27)31-21-23(22-33-35(29,30)32-20-19-26)34-25(28)18-16-14-12-10-8-6-4-2/h23H,3-22,26H2,1-2H3,(H,29,30)/t23-/m1/s1
InChIKey
KKOSJVWUOHEQKA-HSZRJFAPSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.92
Rotatable bonds
25
H-bond acceptors
8
H-bond donors
2
Molar refractivity
136.84
TPSA
134.38
LogP / Solubility
WLOGP
5.82
MLOGP
5.16
XLogP3
3.8
Consensus LogP
4.93
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.89
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.79
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
3.5
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