CAS RN: 24088-59-3
3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS24088-59-3
- Purity/Analytical Methods: >99.0%
24088-59-3 / 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoic acid
Basic Information
CAS
24088-59-3
Multi CAS
No
Molecular Formula
C11H10N2O3
Molecular Weight
218.210000
Exact Mass
218.069142
SMILES
C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)O
InChI
InChI=1S/C11H10N2O3/c14-10(15)7-6-9-12-11(13-16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
InChIKey
UBSBRLFVQKHLPG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.69
TPSA
76.22
LogP / Solubility
WLOGP
1.75
MLOGP
1.55
XLogP3
1.6
Consensus LogP
1.63
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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