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CAS 91575-58-5 1-O-HEXADECYL-2-N-METHYLCARBAMYL-SN-GLYCERO-3-PHOSPHOCHOLINE molecular structure lightbox
CAS RN: 91575-58-5

1-O-HEXADECYL-2-N-METHYLCARBAMYL-SN-GLYCERO-3-PHOSPHOCHOLINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251206 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS91575-58-5
  • Purity/Analytical Methods: >99.0%
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91575-58-5 / [3-hexadecoxy-2-(methylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 91575-58-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91575-58-5
Multi CAS
Yes
Molecular Formula
C26H55N2O7P
Molecular Weight
538.700000
Exact Mass
538.374689
InChI
InChI=1S/C26H55N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-23-25(35-26(29)27-2)24-34-36(30,31)33-22-20-28(3,4)5/h25H,6-24H2,1-5H3,(H-,27,29,30,31)
InChIKey
FNFHZBKBDFRYHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.96
Rotatable bonds
25
H-bond acceptors
7
H-bond donors
1
Molar refractivity
142.87
TPSA
106.15

LogP / Solubility

WLOGP
5.42
MLOGP
4.81
XLogP3
6.3
Consensus LogP
5.51
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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