CAS RN: 931760-32-6
Ethyl 5-(4-bromophenyl)-1,3,4-oxadiazole-2-carboxylate
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- Product code: starshine_CAS931760-32-6
- Purity/Analytical Methods: >99.0%
931760-32-6 / ethyl 5-(4-bromophenyl)-1,3,4-oxadiazole-2-carboxylate
Basic Information
CAS
931760-32-6
Multi CAS
No
Molecular Formula
BC11H9O3Rn2
Molecular Weight
297.100000
Exact Mass
295.979650
InChI
InChI=1S/C11H9BrN2O3/c1-2-16-11(15)10-14-13-9(17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKey
ZOZDFQUVDQQEMJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
63.39
TPSA
65.22
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
2.7
Consensus LogP
2.58
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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