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CAS 34215-57-1 DIO molecular structure lightbox
CAS RN: 34215-57-1

DIO

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260224 100mg In stock Shanghai Inquiry
Batchno.20250830 20mg In stock Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: starshine_CAS34215-57-1
  • Purity/Analytical Methods: >99.0%
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34215-57-1 / 3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate

Standard CAS: 34215-57-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34215-57-1
Multi CAS
Yes
Molecular Formula
C53H85CLN2O6
Molecular Weight
881.700000
Exact Mass
880.609616
InChI
InChI=1S/C53H85N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
GFZPJHFJZGRWMQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
15
Fraction Csp3
0.68
Rotatable bonds
36
H-bond acceptors
7
Molar refractivity
247.03
TPSA
121.73

LogP / Solubility

WLOGP
12.24
MLOGP
10.85
XLogP3
12.24
Consensus LogP
11.78
Log S (ESOL)
-10.82
Class (ESOL)
Insoluble
Log S (Ali)
-15.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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