![CAS 325855-74-1 5-Chloro-6′-methyl-3-(4-(methylsulfonyl)phenyl)-[2,3′-bipyridine] 1′-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/325855-74-1.png)
CAS RN: 325855-74-1
5-Chloro-6′-methyl-3-(4-(methylsulfonyl)phenyl)-[2,3′-bipyridine] 1′-oxide
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINC902165
325855-74-1 / 5-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-3-(4-methylsulfonylphenyl)pyridine
Basic Information
CAS
325855-74-1
Multi CAS
No
Molecular Formula
C18H15CLN2O3S
Molecular Weight
374.800000
Exact Mass
374.049191
InChI
InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3
InChIKey
KMLFAHIIJSUUPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
96.93
TPSA
73.97
LogP / Solubility
WLOGP
3.41
MLOGP
3.03
XLogP3
2.3
Consensus LogP
2.91
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58
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
