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CAS 95896-56-3 1-OLEOYL-2-MYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE molecular structure lightbox
CAS RN: 95896-56-3

1-OLEOYL-2-MYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE

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Batchno.20250825 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS95896-56-3
  • Purity/Analytical Methods: >99.0%
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95896-56-3 / [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 95896-56-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
95896-56-3
Multi CAS
Yes
Molecular Formula
C40H78NO8P
Molecular Weight
732.000000
Exact Mass
731.546505
InChI
InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h19-20,38H,6-18,21-37H2,1-5H3/b20-19-/t38-/m1/s1
InChIKey
KIVAJCJTVPWSRJ-OQHNRNOKSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.9
Rotatable bonds
37
H-bond acceptors
8
Molar refractivity
203.78
TPSA
111.19

LogP / Solubility

WLOGP
10.39
MLOGP
9.21
XLogP3
12.5
Consensus LogP
10.7
Log S (ESOL)
-8.48
Class (ESOL)
Insoluble
Log S (Ali)
-13.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.48
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)
0.19

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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