CAS RN: 179093-76-6
1-PALMITOYL(D31)-2-OLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250411 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS179093-76-6
- Purity/Analytical Methods: >99.0%
179093-76-6 / [(2R)-3-(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)-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Basic Information
CAS
179093-76-6
Multi CAS
No
Molecular Formula
C42H82NO8P
Molecular Weight
791.300000
Exact Mass
790.772385
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)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1/i2D3,7D2,9D2,11D2,13D2,15D2,17D2,19D2,22D2,24D2,26D2,28D2,30D2,32D2,34D2
InChIKey
WTJKGGKOPKCXLL-KHCKXXADSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Fraction Csp3
0.9
Rotatable bonds
39
H-bond acceptors
8
Molar refractivity
213.01
TPSA
111.19
LogP / Solubility
WLOGP
11.17
MLOGP
9.9
XLogP3
13.6
Consensus LogP
11.56
Log S (ESOL)
-9.01
Class (ESOL)
Insoluble
Log S (Ali)
-13.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.55
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)
0.57
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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