CAS RN: 2102672-22-8
DK419
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2102672-22-8
- Purity/Analytical Methods: >99.0%
2102672-22-8 / 6-chloro-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
Basic Information
CAS
2102672-22-8
Multi CAS
No
Molecular Formula
C16H8ClF6N3O
Molecular Weight
407.700000
Exact Mass
407.026009
SMILES
C1=CC(=CC=C1C(F)(F)F)NC(=O)C2=C3C(=CC(=C2)Cl)NC(=N3)C(F)(F)F
InChI
InChI=1S/C16H8ClF6N3O/c17-8-5-10(12-11(6-8)25-14(26-12)16(21,22)23)13(27)24-9-3-1-7(2-4-9)15(18,19)20/h1-6H,(H,24,27)(H,25,26)
InChIKey
MWNNIGRGNSXNEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
85.5
TPSA
57.78
LogP / Solubility
WLOGP
5.51
MLOGP
4.87
XLogP3
4.8
Consensus LogP
5.06
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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