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CAS 50730-13-7 PI(16:0/18:1) molecular structure lightbox
CAS RN: 50730-13-7

PI(16:0/18:1)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260501 100μg In stock Shanghai Inquiry
  • Product code: starshine_CAS50730-13-7
  • Purity/Analytical Methods: >99.0%
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50730-13-7 / azane;[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate

Standard CAS: 50730-13-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50730-13-7
Multi CAS
No
Molecular Formula
C43H84NO13P
Molecular Weight
854.100000
Exact Mass
853.568029
InChI
InChI=1S/C43H81O13P.H3N/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52);1H3/b18-17-;/t35-,38?,39-,40+,41-,42-,43?;/m1./s1
InChIKey
NPOZNLWSCICHRX-KWOURRGISA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.91
Rotatable bonds
37
H-bond acceptors
13
H-bond donors
7
Molar refractivity
226.31
TPSA
244.51

LogP / Solubility

WLOGP
8.44
MLOGP
7.51
XLogP3
8.44
Consensus LogP
8.13
Log S (ESOL)
-8.01
Class (ESOL)
Insoluble
Log S (Ali)
-12.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.94

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
7

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