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CAS 19191-91-4 L-A-PHOSPHATIDYLCHOLINE, DIOCTANOYL molecular structure lightbox
CAS RN: 19191-91-4

L-A-PHOSPHATIDYLCHOLINE, DIOCTANOYL

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Batchno.20260626 100mg Out of stock Inquiry
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  • Product code: starshine_CAS19191-91-4
  • Purity/Analytical Methods: >99.0%
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19191-91-4 / [(2R)-2,3-di(octanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 19191-91-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19191-91-4
Multi CAS
No
Molecular Formula
C24H48NO8P
Molecular Weight
509.600000
Exact Mass
509.311754
SMILES
CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/t22-/m1/s1
InChIKey
YHIXRNNWDBPKPW-JOCHJYFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.92
Rotatable bonds
22
H-bond acceptors
8
Molar refractivity
130
TPSA
111.19

LogP / Solubility

WLOGP
4.37
MLOGP
3.88
XLogP3
4.8
Consensus LogP
4.35
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
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)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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