CAS RN: 84102-58-9
5-Amino-2-(4-aminophenyl)benzofuran
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: ICTA1966
- Purity/Analytical Methods: >98.0%(GC)
84102-58-9 / 2-(4-aminophenyl)-1-benzofuran-5-amine
Basic Information
CAS
84102-58-9
Multi CAS
No
Molecular Formula
C14H12N2O
Molecular Weight
224.260000
Exact Mass
224.094963
InChI
InChI=1S/C14H12N2O/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8H,15-16H2
InChIKey
FKMCNLLISWDXJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.47
TPSA
65.18
LogP / Solubility
WLOGP
3.26
MLOGP
2.88
XLogP3
2.6
Consensus LogP
2.91
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77
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
