CAS RN: 2241721-73-1
2-amino-4-bromo-3-fluoro-5-iodobenzamide
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2241721-73-1
- Purity/Analytical Methods: >99.0%
2241721-73-1 / 2-amino-4-bromo-3-fluoro-5-iodobenzamide
Basic Information
CAS
2241721-73-1
Multi CAS
No
Molecular Formula
C7H5BrFIN2O
Molecular Weight
358.930000
Exact Mass
357.861400
SMILES
C1=C(C(=C(C(=C1I)Br)F)N)C(=O)N
InChI
InChI=1S/C7H5BrFIN2O/c8-4-3(10)1-2(7(12)13)6(11)5(4)9/h1H,11H2,(H2,12,13)
InChIKey
UGGBZCUXUAIHRO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.75
TPSA
69.11
LogP / Solubility
WLOGP
1.87
MLOGP
1.67
XLogP3
2.1
Consensus LogP
1.88
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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