CAS RN: 2007917-47-5
Potassium 3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazole-5-carboxylate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: LINP900976
2007917-47-5 / potassium 3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
Basic Information
CAS
2007917-47-5
Multi CAS
No
Molecular Formula
C10H4F3KN2O3
Molecular Weight
296.240000
Exact Mass
295.981108
SMILES
C1=CC(=CC=C1C2=NOC(=N2)C(=O)[O-])C(F)(F)F.[K+]
InChI
InChI=1S/C10H5F3N2O3.K/c11-10(12,13)6-3-1-5(2-4-6)7-14-8(9(16)17)18-15-7;/h1-4H,(H,16,17);/q;+1/p-1
InChIKey
ZZZURGHZHNKJPF-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
49.07
TPSA
79.05
LogP / Solubility
WLOGP
-1.88
MLOGP
-1.64
XLogP3
-1.88
Consensus LogP
-1.8
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.27
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.86
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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