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CAS 61-75-6 BRETYLIUM TOSYLATE molecular structure lightbox
CAS RN: 61-75-6

BRETYLIUM TOSYLATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260505 5mg / 10mg / 50mg / 250mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS61-75-6
  • Purity/Analytical Methods: >99.0%
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61-75-6 / (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate

Standard CAS: 61-75-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61-75-6
Multi CAS
Yes
Molecular Formula
BC18H24O3RnS
Molecular Weight
414.400000
Exact Mass
413.066030
InChI
InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
KVWNWTZZBKCOPM-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
99.64
TPSA
57.2

LogP / Solubility

WLOGP
3.94
MLOGP
3.5
XLogP3
3.94
Consensus LogP
3.79
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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