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CAS 202070-86-8 1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHOGLYCEROL, SODIUM SALT molecular structure lightbox
CAS RN: 202070-86-8

1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHOGLYCEROL, SODIUM SALT

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  • Product code: starshine_CAS202070-86-8
  • Purity/Analytical Methods: >99.0%
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202070-86-8 / sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate

Standard CAS: 202070-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202070-86-8
Multi CAS
No
Molecular Formula
C40H76NaO10P
Molecular Weight
771.000000
Exact Mass
770.507380
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+]
InChI
InChI=1S/C40H77O10P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46);/q;+1/p-1/b18-17-;/t37?,38-;/m1./s1
InChIKey
FJXDNGDRHUDFST-XQYKCTAGSA-M

Computed Properties

Structural Parameters

Heavy atom count
52
Fraction Csp3
0.9
Rotatable bonds
39
H-bond acceptors
10
H-bond donors
2
Molar refractivity
203.21
TPSA
151.65

LogP / Solubility

WLOGP
6.82
MLOGP
6.07
XLogP3
6.82
Consensus LogP
6.57
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-10.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.01
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)
-2.58

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
5.5

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