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CAS 247925-28-6 MPEG2000-DSPE Sodium Salt molecular structure lightbox
CAS RN: 247925-28-6

MPEG2000-DSPE Sodium Salt

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7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260115 100mg In stock Shanghai Inquiry
Batchno.20260526 10mg In stock Shanghai Inquiry
Batchno.20250323 1mg In stock Shanghai Inquiry
Batchno.20250103 250mg In stock Shanghai Inquiry
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Batchno.20250712 50mg In stock Shanghai Inquiry
Batchno.20250829 5mg In stock Shanghai Inquiry
  • Product code: ICTM3330
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247925-28-6 / sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-(2-methoxyethoxycarbonylamino)ethyl phosphate

Standard CAS: 247925-28-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
247925-28-6
Multi CAS
No
Molecular Formula
C45H87NNaO11P
Molecular Weight
872.100000
Exact Mass
871.591444
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
InChI
InChI=1S/C45H88NO11P.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(47)54-40-42(41-56-58(50,51)55-37-36-46-45(49)53-39-38-52-3)57-44(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h42H,4-41H2,1-3H3,(H,46,49)(H,50,51);/q;+1/p-1/t42-;/m1./s1
InChIKey
SRLOHQKOADWDBV-NRONOFSHSA-M

Computed Properties

Structural Parameters

Heavy atom count
59
Fraction Csp3
0.93
Rotatable bonds
45
H-bond acceptors
11
H-bond donors
1
Molar refractivity
230.67
TPSA
158.75

LogP / Solubility

WLOGP
8.84
MLOGP
7.86
XLogP3
8.84
Consensus LogP
8.51
Log S (ESOL)
-7.85
Class (ESOL)
Insoluble
Log S (Ali)
-13.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.07
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.76

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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