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CAS 927801-74-9 4-iodoisoquinolin-1(2H)-one molecular structure lightbox
CAS RN: 927801-74-9

4-iodoisoquinolin-1(2H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 1g / 5g / 10g Out of stock 1 business days Inquiry
  • Product code: starshine_CAS927801-74-9
  • Purity/Analytical Methods: >99.0%
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927801-74-9 / 4-iodo-2H-isoquinolin-1-one

Standard CAS: 927801-74-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
927801-74-9
Multi CAS
No
Molecular Formula
C9H6InO
Molecular Weight
271.050000
Exact Mass
270.949410
InChI
InChI=1S/C9H6INO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
InChIKey
NUAKXGUCEWBUNE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.29
TPSA
32.86

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
1.5
Consensus LogP
1.84
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

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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