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CAS 252769-92-9 DOTAP MESYLATE, 98 molecular structure lightbox
CAS RN: 252769-92-9

DOTAP MESYLATE, 98

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250313 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS252769-92-9
  • Purity/Analytical Methods: >99.0%
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252769-92-9 / 2,3-di(octadec-9-enoyloxy)propyl-trimethylazanium;methanesulfonate

Standard CAS: 252769-92-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
252769-92-9
Multi CAS
Yes
Molecular Formula
C43H83NO7S
Molecular Weight
758.200000
Exact Mass
757.589025
InChI
InChI=1S/C42H80NO4.CH4O3S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5(2,3)4/h20-23,40H,6-19,24-39H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
APGRDDRQPNSEQY-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
52
Fraction Csp3
0.86
Rotatable bonds
35
H-bond acceptors
7
Molar refractivity
218.26
TPSA
109.8

LogP / Solubility

WLOGP
11.38
MLOGP
10.08
XLogP3
11.38
Consensus LogP
10.95
Log S (ESOL)
-9.4
Class (ESOL)
Insoluble
Log S (Ali)
-14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.24
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)
0.74

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
4.5

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