CAS RN: 83725-78-4
1,3,4-Oxadiazol-2(3H)-one, 5-(4-methylphenyl)-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS83725-78-4
- Purity/Analytical Methods: >99.0%
83725-78-4 / 5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one
Basic Information
CAS
83725-78-4
Multi CAS
Yes
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
InChI
InChI=1S/C9H8N2O2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)
InChIKey
DYYZGRGLBXGSSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.3
TPSA
58.89
LogP / Solubility
WLOGP
1.34
MLOGP
1.17
XLogP3
1.8
Consensus LogP
1.44
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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