CAS RN: 871362-31-1
MGluR5 inhibitor
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS871362-31-1
- Purity/Analytical Methods: >99.0%
871362-31-1 / 2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
Basic Information
CAS
871362-31-1
Multi CAS
Yes
Molecular Formula
C19H13CLF3N3O
Molecular Weight
391.800000
Exact Mass
391.069924
InChI
InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
InChIKey
GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.16
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
94.95
TPSA
39.94
LogP / Solubility
WLOGP
4.84
MLOGP
4.28
XLogP3
5.6
Consensus LogP
4.91
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.46
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 871478-79-4 4-AMINO-5-[(2,6-DICHLOROPHENOXY)METHYL]-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1281602.gif)
