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CAS 56782-46-8 1,2-DI[TRANS-9-OCTADECENOYL]-SN-GLYCERO-3-PHOSPHOCHOLINE molecular structure lightbox
CAS RN: 56782-46-8

1,2-DI[TRANS-9-OCTADECENOYL]-SN-GLYCERO-3-PHOSPHOCHOLINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260120 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS56782-46-8
  • Purity/Analytical Methods: >99.0%
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56782-46-8 / 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 56782-46-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56782-46-8
Multi CAS
Yes
Molecular Formula
C44H84NO8P
Molecular Weight
786.100000
Exact Mass
785.593456
InChI
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20+,23-21+
InChIKey
SNKAWJBJQDLSFF-DQPVQCHKSA-O

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.86
Rotatable bonds
40
H-bond acceptors
8
Molar refractivity
222.15
TPSA
111.19

LogP / Solubility

WLOGP
11.72
MLOGP
10.39
XLogP3
13.8
Consensus LogP
11.97
Log S (ESOL)
-9.46
Class (ESOL)
Insoluble
Log S (Ali)
-14.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.3
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)
0.81

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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