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CAS 35418-59-8 1-OCTADECANOYL-2-[(CIS,CIS,CIS,CIS)-5,8,11,14-EICOSATETRAENOYL]-SN-GLYCERO-3-PHOSPHOCHOLINE molecular structure lightbox
CAS RN: 35418-59-8

1-OCTADECANOYL-2-[(CIS,CIS,CIS,CIS)-5,8,11,14-EICOSATETRAENOYL]-SN-GLYCERO-3-PHOSPHOCHOLINE

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  • Product code: starshine_CAS35418-59-8
  • Purity/Analytical Methods: >99.0%
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35418-59-8 / (2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 35418-59-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35418-59-8
Multi CAS
Yes
Molecular Formula
C46H84NO8P
Molecular Weight
810.100000
Exact Mass
809.593456
InChI
InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1
InChIKey
PSVRFUPOQYJOOZ-QNPWAGBNSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.78
Rotatable bonds
40
H-bond acceptors
8
Molar refractivity
231.2
TPSA
111.19

LogP / Solubility

WLOGP
12.06
MLOGP
10.68
XLogP3
13.7
Consensus LogP
12.15
Log S (ESOL)
-9.82
Class (ESOL)
Insoluble
Log S (Ali)
-14.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.73
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)
0.9

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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