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CAS 217096-06-5 2-bromo-N-(6-methyl-2,4-bis(methylthio)pyridin-3-yl)acetamide molecular structure lightbox
CAS RN: 217096-06-5

2-bromo-N-(6-methyl-2,4-bis(methylthio)pyridin-3-yl)acetamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251128 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS217096-06-5
  • Purity/Analytical Methods: >99.0%
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217096-06-5 / 2-bromo-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide

Standard CAS: 217096-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217096-06-5
Multi CAS
No
Molecular Formula
C10H13BrN2OS2
Molecular Weight
321.300000
Exact Mass
319.965270
SMILES
CC1=CC(=C(C(=N1)SC)NC(=O)CBr)SC
InChI
InChI=1S/C10H13BrN2OS2/c1-6-4-7(15-2)9(10(12-6)16-3)13-8(14)5-11/h4H,5H2,1-3H3,(H,13,14)
InChIKey
IHJXMANODQCKRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.96
TPSA
41.99

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
2.6
Consensus LogP
2.86
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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