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CAS 68820-12-2 7-Azabicyclo[4.1.0]heptane, 7-[(4-Methylphenyl)sulfonyl]- molecular structure lightbox
CAS RN: 68820-12-2

7-Azabicyclo[4.1.0]heptane, 7-[(4-Methylphenyl)sulfonyl]-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260607 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS68820-12-2
  • Purity/Analytical Methods: >99.0%
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68820-12-2 / 7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane

Standard CAS: 68820-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68820-12-2
Multi CAS
No
Molecular Formula
C13H17NO2S
Molecular Weight
251.350000
Exact Mass
251.098000
InChI
InChI=1S/C13H17NO2S/c1-10-6-8-11(9-7-10)17(15,16)14-12-4-2-3-5-13(12)14/h6-9,12-13H,2-5H2,1H3
InChIKey
NIVBPVMTZHYBFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
66.25
TPSA
37.15

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

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