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CAS 701899-63-0 2-(2-(2-Methyl-1H-iMidazol-5-yl)ethyl)isoindoline-1,3-dione molecular structure lightbox
CAS RN: 701899-63-0

2-(2-(2-Methyl-1H-iMidazol-5-yl)ethyl)isoindoline-1,3-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260201 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS701899-63-0
  • Purity/Analytical Methods: >99.0%
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701899-63-0 / 2-[2-(2-methyl-1H-imidazol-5-yl)ethyl]isoindole-1,3-dione

Standard CAS: 701899-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
701899-63-0
Multi CAS
No
Molecular Formula
C14H13N3O2
Molecular Weight
255.270000
Exact Mass
255.100777
InChI
InChI=1S/C14H13N3O2/c1-9-15-8-10(16-9)6-7-17-13(18)11-4-2-3-5-12(11)14(17)19/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKey
QTGYNKYZRZATJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.84
TPSA
66.06

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
1.4
Consensus LogP
1.45
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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