CAS RN: 722-56-5
Diphenyliodonium Nitrate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTD2357
722-56-5 / diphenyliodanium nitrate
Basic Information
CAS
722-56-5
Multi CAS
Yes
Molecular Formula
C12H10InO3
Molecular Weight
343.120000
Exact Mass
342.970540
InChI
InChI=1S/C12H10I.NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3)4/h1-10H;/q+1;-1
InChIKey
CQZCVYWWRJDZBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.64
TPSA
66.2
LogP / Solubility
WLOGP
-0.42
MLOGP
-0.36
XLogP3
-0.42
Consensus LogP
-0.4
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-5.11
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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