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CAS 121324-31-0 1-PALMITOYL-2-(5-OXOVALEROYL)-SN-GLYCERO-3-PHOSPHATIDYLCHOLINE molecular structure lightbox
CAS RN: 121324-31-0

1-PALMITOYL-2-(5-OXOVALEROYL)-SN-GLYCERO-3-PHOSPHATIDYLCHOLINE

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Batch No.PackageAvailabilityInquiry
Batchno.20251214 1mg In stock Inquiry
  • Product code: starshine_CAS121324-31-0
  • Purity/Analytical Methods: >99.0%
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121324-31-0 / [(2R)-3-hexadecanoyloxy-2-(5-oxopentanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

SCHEMBL5161726

Standard CAS: 121324-31-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121324-31-0
Multi CAS
Yes
Molecular Formula
C29H56NO9P
Molecular Weight
593.700000
Exact Mass
593.369269
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O
InChI
InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/t27-/m1/s1
InChIKey
RKIDALSACBQVTN-HHHXNRCGSA-N
Synonyms
SCHEMBL5161726

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.9
Rotatable bonds
28
H-bond acceptors
9
Molar refractivity
153.48
TPSA
128.26

LogP / Solubility

WLOGP
5.5
MLOGP
4.89
XLogP3
5.9
Consensus LogP
5.43
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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