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CAS 89398-04-9 7-benzyl-3-thia-7-azabicyclo(3.3.1)nonan-9-one molecular structure lightbox
CAS RN: 89398-04-9

7-benzyl-3-thia-7-azabicyclo(3.3.1)nonan-9-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS89398-04-9
  • Purity/Analytical Methods: >99.0%
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89398-04-9 / 7-benzyl-3-thia-7-azabicyclo[3.3.1]nonan-9-one

Standard CAS: 89398-04-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89398-04-9
Multi CAS
Yes
Molecular Formula
C14H17NOS
Molecular Weight
247.360000
Exact Mass
247.103085
InChI
InChI=1S/C14H17NOS/c16-14-12-7-15(8-13(14)10-17-9-12)6-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKey
ONSHXQWGCKFQFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.03
TPSA
20.31

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
1.7
Consensus LogP
1.85
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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