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CAS 115288-21-6 1,2-DipalMitoyl-sn-Glycero-3-PhosphoethanolaMine-N-(hexanoylaMine) molecular structure lightbox
CAS RN: 115288-21-6

1,2-DipalMitoyl-sn-Glycero-3-PhosphoethanolaMine-N-(hexanoylaMine)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS115288-21-6
  • Purity/Analytical Methods: >99.0%
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115288-21-6 / 2-(6-azaniumylhexanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate

2-(6-azaniumylhexanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate | 2-[(6-Azaniumylhexanoyl)amino]ethyl (2R)-2,3-bis(hexadecanoyloxy)propyl phosphate | DTXSID70677162

Standard CAS: 115288-21-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115288-21-6
Multi CAS
Yes
Molecular Formula
C43H85N2O9P
Molecular Weight
805.100000
Exact Mass
804.599269
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCC[NH3+])OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C43H85N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-42(47)51-38-40(39-53-55(49,50)52-37-36-45-41(46)32-28-27-31-35-44)54-43(48)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,44H2,1-2H3,(H,45,46)(H,49,50)/t40-/m1/s1
InChIKey
IVLBQYFFAUWDCA-RRHRGVEJSA-N
Synonyms
2-(6-azaniumylhexanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate 2-[(6-Azaniumylhexanoyl)amino]ethyl (2R)-2,3-bis(hexadecanoyloxy)propyl phosphate DTXSID70677162 BP-28333 2-(6-Azaniumylhexanamido)ethyl (2R)-2,3-bis(hexadecanoyloxy)propyl phosphate

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.93
Rotatable bonds
43
H-bond acceptors
9
H-bond donors
2
Molar refractivity
220.21
TPSA
167.93

LogP / Solubility

WLOGP
9.82
MLOGP
8.72
XLogP3
12.8
Consensus LogP
10.45
Log S (ESOL)
-8.18
Class (ESOL)
Insoluble
Log S (Ali)
-13.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.21
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.66

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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