CAS RN: 82452-98-0
3-iodo-4(1H)-Cinnolinone
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS82452-98-0
- Purity/Analytical Methods: >99.0%
82452-98-0 / 3-iodo-1H-cinnolin-4-one
Basic Information
CAS
82452-98-0
Multi CAS
Yes
Molecular Formula
C8H5In2O
Molecular Weight
272.040000
Exact Mass
271.944660
InChI
InChI=1S/C8H5IN2O/c9-8-7(12)5-3-1-2-4-6(5)10-11-8/h1-4H,(H,10,12)
InChIKey
RKZBITNHZWXBIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.08
TPSA
45.75
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
2.2
Consensus LogP
1.69
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29
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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