CAS RN: 945907-32-4
1-(3-Bromo-4-iodophenyl)ethanone
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: LINB897707
945907-32-4 / 1-(3-bromo-4-iodophenyl)ethanone
Basic Information
CAS
945907-32-4
Multi CAS
No
Molecular Formula
C8H6BRIO
Molecular Weight
324.940000
Exact Mass
323.864670
InChI
InChI=1S/C8H6BrIO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
InChIKey
WAQKCNIGTUIVRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
56.86
TPSA
17.07
LogP / Solubility
WLOGP
3.26
MLOGP
2.88
XLogP3
2.9
Consensus LogP
3.01
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
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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