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CAS 18656-38-7 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE molecular structure lightbox
CAS RN: 18656-38-7

1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE

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5 package records2 with current stock2 grade groups
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Batchno.20260101 100mg In stock Inquiry
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  • Product code: starshine_CAS18656-38-7
  • Purity/Analytical Methods: >99.0%
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18656-38-7 / 2,3-di(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 18656-38-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18656-38-7
Multi CAS
No
Molecular Formula
C36H72NO8P
Molecular Weight
677.900000
Exact Mass
677.499555
SMILES
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3
InChIKey
CITHEXJVPOWHKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.94
Rotatable bonds
34
H-bond acceptors
8
Molar refractivity
185.4
TPSA
111.19

LogP / Solubility

WLOGP
9.05
MLOGP
8.02
XLogP3
11.3
Consensus LogP
9.46
Log S (ESOL)
-7.5
Class (ESOL)
Insoluble
Log S (Ali)
-11.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.66
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)
-0.43

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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