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CAS 1193244-90-4 Pyridine,5-bromo-2-(methylsulfinyl)- molecular structure lightbox
CAS RN: 1193244-90-4

Pyridine,5-bromo-2-(methylsulfinyl)-

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  • Product code: starshine_CAS1193244-90-4
  • Purity/Analytical Methods: >99.0%
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1193244-90-4 / 5-bromo-2-methylsulfinylpyridine

5-Bromo-2-(methylsulfinyl)pyridine | 5-bromo-2-methylsulfinylpyridine | SCHEMBL1403988

Standard CAS: 1193244-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1193244-90-4
Multi CAS
No
Molecular Formula
C6H6BrNOS
Molecular Weight
220.090000
Exact Mass
218.935350
SMILES
CS(=O)C1=NC=C(C=C1)Br
InChI
InChI=1S/C6H6BrNOS/c1-10(9)6-3-2-5(7)4-8-6/h2-4H,1H3
InChIKey
HMMVPDIRAHTPSX-UHFFFAOYSA-N
Synonyms
5-Bromo-2-(methylsulfinyl)pyridine 5-bromo-2-methylsulfinylpyridine SCHEMBL1403988 HMMVPDIRAHTPSX-UHFFFAOYSA-N 5-Bromo-2-methanesulfinyl-pyridine

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.27
TPSA
29.96

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
1
Consensus LogP
1.32
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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