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CAS 25582-63-2 1,2-dipalMitoyl-d62-sn-glycero-3-phosphocholine molecular structure lightbox
CAS RN: 25582-63-2

1,2-dipalMitoyl-d62-sn-glycero-3-phosphocholine

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250114 10mg In stock Inquiry
Batchno.20250101 25mg Out of stock Inquiry
Batchno.20250811 5mg Out of stock Inquiry
  • Product code: starshine_CAS25582-63-2
  • Purity/Analytical Methods: >99.0%
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25582-63-2 / [(2R)-2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 25582-63-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25582-63-2
Multi CAS
No
Molecular Formula
C40H80NO8P
Molecular Weight
796.400000
Exact Mass
795.951314
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1/i1D3,2D3,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D2,18D2,19D2,20D2,21D2,22D2,23D2,24D2,25D2,26D2,27D2,28D2,29D2,30D2,31D2,32D2,33D2
InChIKey
KILNVBDSWZSGLL-PWXLRKPBSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.95
Rotatable bonds
38
H-bond acceptors
8
Molar refractivity
203.87
TPSA
111.19

LogP / Solubility

WLOGP
10.61
MLOGP
9.4
XLogP3
13.5
Consensus LogP
11.17
Log S (ESOL)
-8.57
Class (ESOL)
Insoluble
Log S (Ali)
-13.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.8
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)
0.34

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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