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CAS 59436-75-8 (1S,4S)-2-benzyl-5-tosyl-2,5-diazabicyclo[2.2.1]heptane molecular structure lightbox
CAS RN: 59436-75-8

(1S,4S)-2-benzyl-5-tosyl-2,5-diazabicyclo[2.2.1]heptane

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250613 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS59436-75-8
  • Purity/Analytical Methods: >99.0%
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59436-75-8 / 2-benzyl-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane

Standard CAS: 59436-75-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59436-75-8
Multi CAS
Yes
Molecular Formula
C19H22N2O2S
Molecular Weight
342.500000
Exact Mass
342.140199
InChI
InChI=1S/C19H22N2O2S/c1-15-7-9-19(10-8-15)24(22,23)21-14-17-11-18(21)13-20(17)12-16-5-3-2-4-6-16/h2-10,17-18H,11-14H2,1H3
InChIKey
PFNVDPALEMCANG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
94.12
TPSA
40.62

LogP / Solubility

WLOGP
2.64
MLOGP
2.34
XLogP3
3
Consensus LogP
2.66
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

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