CAS RN: 1220030-04-5
2-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)acetic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1220030-04-5
- Purity/Analytical Methods: >99.0%
1220030-04-5 / 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)acetic acid
Basic Information
CAS
1220030-04-5
Multi CAS
No
Molecular Formula
C7H8N2O3
Molecular Weight
168.150000
Exact Mass
168.053492
SMILES
C1CC1C2=NOC(=N2)CC(=O)O
InChI
InChI=1S/C7H8N2O3/c10-6(11)3-5-8-7(9-12-5)4-1-2-4/h4H,1-3H2,(H,10,11)
InChIKey
STVYYRUFFPEKFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
37.61
TPSA
76.22
LogP / Solubility
WLOGP
0.57
MLOGP
0.5
XLogP3
0.2
Consensus LogP
0.42
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-3.34
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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