CAS RN: 1262618-39-2
GS967
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS1262618-39-2
- Purity/Analytical Methods: >99.0%
1262618-39-2 / 6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
Basic Information
CAS
1262618-39-2
Multi CAS
No
Molecular Formula
C14H7F6N3O
Molecular Weight
347.210000
Exact Mass
347.049331
SMILES
C1=CC(=CC=C1C2=CN3C(=NN=C3C(F)(F)F)C=C2)OC(F)(F)F
InChI
InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
InChIKey
FEVBKJITJDHASC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
70.11
TPSA
39.42
LogP / Solubility
WLOGP
4.31
MLOGP
3.81
XLogP3
4.9
Consensus LogP
4.34
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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