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CAS 26234-46-8 2-phenyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione molecular structure lightbox
CAS RN: 26234-46-8

2-phenyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260207 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS26234-46-8
  • Purity/Analytical Methods: >99.0%
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26234-46-8 / 4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

Standard CAS: 26234-46-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26234-46-8
Multi CAS
No
Molecular Formula
C15H13NO2
Molecular Weight
239.270000
Exact Mass
239.094629
SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=CC=C4
InChI
InChI=1S/C15H13NO2/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2
InChIKey
GAONUEUNHBLHPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
66.65
TPSA
37.38

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
1.8
Consensus LogP
1.85
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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