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CAS 355827-05-3 STK393606 molecular structure lightbox
CAS RN: 355827-05-3

STK393606

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  • Product code: starshine_CAS355827-05-3
  • Purity/Analytical Methods: >99.0%
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355827-05-3 / 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzonitrile

Standard CAS: 355827-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
355827-05-3
Multi CAS
No
Molecular Formula
BC14H9Rn4S
Molecular Weight
345.220000
Exact Mass
343.973130
InChI
InChI=1S/C14H9BrN4S/c15-11-5-12-13(17-7-11)19-14(18-12)20-8-10-4-2-1-3-9(10)6-16/h1-5,7H,8H2,(H,17,18,19)
InChIKey
DEYMHFHACXKPOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.31
TPSA
65.36

LogP / Solubility

WLOGP
3.88
MLOGP
3.44
XLogP3
3.5
Consensus LogP
3.61
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-2.07

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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