CAS RN: 322729-38-4

1,2-dilinoleoyl-sn-glycero-3-phospho-(1′-rac-glycerol) (sodiuM salt)

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  • Product code: starshine_CAS322729-38-4
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322729-38-4 / sodium [(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 2,3-dihydroxypropyl phosphate

Standard CAS: 322729-38-4 Multi CAS: Yes

Basic Information

CAS
322729-38-4
Multi CAS
Yes
Molecular Formula
C42H74NAO10P
Molecular Weight
793.000000
Exact Mass
792.491730
InChI
InChI=1S/C42H75O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h11-14,17-20,39-40,43-44H,3-10,15-16,21-38H2,1-2H3,(H,47,48);/q;+1/p-1/b13-11-,14-12-,19-17-,20-18-;/t39?,40-;/m1./s1
InChIKey
ZIOOVFPFWVCCEB-WDFQPZSRSA-M

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.76
Rotatable bonds
38
H-bond acceptors
10
H-bond donors
2
Molar refractivity
212.16
TPSA
151.65

LogP / Solubility

WLOGP
6.93
MLOGP
6.17
XLogP3
6.93
Consensus LogP
6.68
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-11.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.12
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)
-2.64

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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