CAS RN: 53862-35-4
1-PALMITOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS53862-35-4
- Purity/Analytical Methods: >99.0%
53862-35-4 / [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate
Basic Information
CAS
53862-35-4
Multi CAS
Yes
Molecular Formula
C21H44NO7P
Molecular Weight
453.500000
Exact Mass
453.285540
InChI
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1
InChIKey
YVYMBNSKXOXSKW-HXUWFJFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.95
Rotatable bonds
22
H-bond acceptors
7
H-bond donors
3
Molar refractivity
118.06
TPSA
128.31
LogP / Solubility
WLOGP
4.46
MLOGP
3.96
XLogP3
2.4
Consensus LogP
3.61
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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