CAS RN: 52390-26-8
(4aS,8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250606 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTB2420
- Purity/Analytical Methods: >90.0%(GC)
52390-26-8 / 2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
Basic Information
CAS
52390-26-8
Multi CAS
Yes
Molecular Formula
C16H19NO2
Molecular Weight
257.330000
Exact Mass
257.141579
InChI
InChI=1S/C16H19NO2/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKey
OSZFDJVZOKTWRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
72.8
TPSA
37.38
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
1.8
Consensus LogP
2.18
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.5
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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