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CAS 150135-14-1 1,2-DI-O-PHYTANYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE molecular structure lightbox
CAS RN: 150135-14-1

1,2-DI-O-PHYTANYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

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Batchno.20250318 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS150135-14-1
  • Purity/Analytical Methods: >99.0%
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150135-14-1 / 2-aminoethyl [(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] hydrogen phosphate

Standard CAS: 150135-14-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150135-14-1
Multi CAS
No
Molecular Formula
C45H94NO6P
Molecular Weight
776.200000
Exact Mass
775.681877
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OCCN)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C45H94NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-45H,11-36,46H2,1-10H3,(H,47,48)/t39-,40-,41-,42-,43-,44-,45+/m1/s1
InChIKey
YCISYUZWCSTBCY-FQWNWDHISA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
1
Rotatable bonds
39
H-bond acceptors
6
H-bond donors
2
Molar refractivity
228.34
TPSA
100.24

LogP / Solubility

WLOGP
13.41
MLOGP
11.87
XLogP3
13.4
Consensus LogP
12.89
Log S (ESOL)
-10.53
Class (ESOL)
Insoluble
Log S (Ali)
-15.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.52
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)
2.07

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
8

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