CAS RN: 2177266-96-3
CID 131677056
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2177266-96-3
- Purity/Analytical Methods: >99.0%
2177266-96-3 / 6-bromo-2-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
Basic Information
CAS
2177266-96-3
Multi CAS
No
Molecular Formula
C8H5BrF3N3
Molecular Weight
280.040000
Exact Mass
278.961890
SMILES
CC1=NN2C=C(C(=CC2=N1)C(F)(F)F)Br
InChI
InChI=1S/C8H5BrF3N3/c1-4-13-7-2-5(8(10,11)12)6(9)3-15(7)14-4/h2-3H,1H3
InChIKey
DIXYQSVVPUEBEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
H-bond acceptors
3
Molar refractivity
50.43
TPSA
30.19
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
2.7
Consensus LogP
2.67
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43
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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