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CAS 96017-10-6 2-(1-OXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)-3-PHENYLPROPANOIC ACID molecular structure lightbox
CAS RN: 96017-10-6

2-(1-OXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)-3-PHENYLPROPANOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250220 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS96017-10-6
  • Purity/Analytical Methods: >99.0%
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96017-10-6 / 2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoic acid

Standard CAS: 96017-10-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96017-10-6
Multi CAS
Yes
Molecular Formula
C17H15NO3
Molecular Weight
281.300000
Exact Mass
281.105193
InChI
InChI=1S/C17H15NO3/c19-16-14-9-5-4-8-13(14)11-18(16)15(17(20)21)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,21)
InChIKey
FZEBPJBRDFXKIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.89
TPSA
57.61

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.5
Consensus LogP
2.3
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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