CAS RN: 1256094-31-1
1H-Benzimidazole, 2-(2-pyridinyl)-6-(trifluoromethoxy)-
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8 package records4 with current stock2 grade groups
- Product code: starshine_CAS1256094-31-1
- Purity/Analytical Methods: >99.0%
1256094-31-1 / 2-pyridin-2-yl-6-(trifluoromethoxy)-1H-benzimidazole
Basic Information
CAS
1256094-31-1
Multi CAS
No
Molecular Formula
C13H8F3N3O
Molecular Weight
279.220000
Exact Mass
279.061946
SMILES
C1=CC=NC(=C1)C2=NC3=C(N2)C=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C13H8F3N3O/c14-13(15,16)20-8-4-5-9-11(7-8)19-12(18-9)10-3-1-2-6-17-10/h1-7H,(H,18,19)
InChIKey
JSNWHSDKJSOXET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.01
TPSA
50.8
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
3.3
Consensus LogP
3.31
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly 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)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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