CAS RN: 5579-93-1
3,5-DIIODO-4-PYRIDONE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS5579-93-1
- Purity/Analytical Methods: >99.0%
5579-93-1 / 3,5-diiodo-1H-pyridin-4-one
Basic Information
CAS
5579-93-1
Multi CAS
Yes
Molecular Formula
C5H3I2NO
Molecular Weight
346.890000
Exact Mass
346.830410
InChI
InChI=1S/C5H3I2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)
InChIKey
FRPFEVLOFNAKBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.5
TPSA
32.86
LogP / Solubility
WLOGP
1.58
MLOGP
1.41
XLogP3
1.5
Consensus LogP
1.5
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-3.71
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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