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CAS 52346-14-2 (4aS,8aS)-2-Benzoyl-1,3,4,4a,5,8a-hexahydro-6(2H)-isoquinolinone molecular structure lightbox
CAS RN: 52346-14-2

(4aS,8aS)-2-Benzoyl-1,3,4,4a,5,8a-hexahydro-6(2H)-isoquinolinone

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260306 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTB2360
  • Purity/Analytical Methods: >97.0%(GC)
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52346-14-2 / (4aS,8aS)-2-benzoyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6-one

Standard CAS: 52346-14-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52346-14-2
Multi CAS
Yes
Molecular Formula
C16H17NO2
Molecular Weight
255.310000
Exact Mass
255.125929
InChI
InChI=1S/C16H17NO2/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12/h1-7,13-14H,8-11H2/t13-,14-/m0/s1
InChIKey
KIGUODXTRRRCCD-KBPBESRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
72.71
TPSA
37.38

LogP / Solubility

WLOGP
2.29
MLOGP
2.03
XLogP3
1.9
Consensus LogP
2.07
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.65

Drug-likeness / Medicinal Chemistry

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

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