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CAS 91021-63-5 1-O-HEXADECYL-2-O-ACETYL-SN-GLYCERYL-3-PHOSPHORYL-N-METHYL-PYRROLIDINIUM ETHANOL molecular structure lightbox
CAS RN: 91021-63-5

1-O-HEXADECYL-2-O-ACETYL-SN-GLYCERYL-3-PHOSPHORYL-N-METHYL-PYRROLIDINIUM ETHANOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260530 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS91021-63-5
  • Purity/Analytical Methods: >99.0%
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91021-63-5 / (2-acetyloxy-3-hexadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate

Standard CAS: 91021-63-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91021-63-5
Multi CAS
Yes
Molecular Formula
C28H56NO7P
Molecular Weight
549.700000
Exact Mass
549.379440
InChI
InChI=1S/C28H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3)20-17-18-21-29/h28H,4-26H2,1-3H3
InChIKey
QBLLCUIJMABRFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.96
Rotatable bonds
25
H-bond acceptors
7
Molar refractivity
146.21
TPSA
94.12

LogP / Solubility

WLOGP
6.16
MLOGP
5.46
XLogP3
7
Consensus LogP
6.21
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.34
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)
-1.7

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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