CAS RN: 864680-71-7
3-(4-aMinophenyl)-1,2,4-oxadiazol-5(4H)-one-HCl
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS864680-71-7
- Purity/Analytical Methods: >99.0%
864680-71-7 / 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one
Basic Information
CAS
864680-71-7
Multi CAS
Yes
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
InChI
InChI=1S/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,9H2,(H,10,11,12)
InChIKey
DCTSCCYMGLMYKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.97
TPSA
84.91
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
0.7
Consensus LogP
0.62
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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