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CAS 1213783-80-2 1-hexacosanoyl-2-hydroxy-sn-glycero-3-phosphocholine molecular structure lightbox
CAS RN: 1213783-80-2

1-hexacosanoyl-2-hydroxy-sn-glycero-3-phosphocholine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260510 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1213783-80-2
  • Purity/Analytical Methods: >99.0%
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1213783-80-2 / [(2R)-3-hexacosanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 1213783-80-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1213783-80-2
Multi CAS
No
Molecular Formula
C34H70NO7P
Molecular Weight
635.900000
Exact Mass
635.488991
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
InChI
InChI=1S/C34H70NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(37)40-31-33(36)32-42-43(38,39)41-30-29-35(2,3)4/h33,36H,5-32H2,1-4H3/t33-/m1/s1
InChIKey
WSDKRPCAPHRNNZ-MGBGTMOVSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.97
Rotatable bonds
33
H-bond acceptors
7
H-bond donors
1
Molar refractivity
175.86
TPSA
105.12

LogP / Solubility

WLOGP
8.48
MLOGP
7.52
XLogP3
11
Consensus LogP
9
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-10.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.79
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)
-0.58

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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