CAS RN: 37463-36-8
5-ethyl-1,3,4-oxadiazol-2-ol(SALTDATA: FREE)
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS37463-36-8
- Purity/Analytical Methods: >99.0%
37463-36-8 / 5-ethyl-3H-1,3,4-oxadiazol-2-one
Basic Information
CAS
37463-36-8
Multi CAS
Yes
Molecular Formula
C4H6N2O2
Molecular Weight
114.100000
Exact Mass
114.042927
InChI
InChI=1S/C4H6N2O2/c1-2-3-5-6-4(7)8-3/h2H2,1H3,(H,6,7)
InChIKey
FOOOCOAXYKESPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
26.5
TPSA
58.89
LogP / Solubility
WLOGP
-0.07
MLOGP
-0.08
XLogP3
0.2
Consensus LogP
0.02
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-0.44
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very 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)
-3.47
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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