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CAS 1427399-19-6 JJ642 molecular structure lightbox
CAS RN: 1427399-19-6

JJ642

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1427399-19-6
  • Purity/Analytical Methods: >99.0%
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1427399-19-6 / 2-bromo-4-fluoro-1,3-benzothiazole-6-carbonitrile

Standard CAS: 1427399-19-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1427399-19-6
Multi CAS
No
Molecular Formula
C8H2BrFN2S
Molecular Weight
257.080000
Exact Mass
255.910610
SMILES
C1=C(C=C2C(=C1F)N=C(S2)Br)C#N
InChI
InChI=1S/C8H2BrFN2S/c9-8-12-7-5(10)1-4(3-11)2-6(7)13-8/h1-2H
InChIKey
YNEOGAKFTQOFJZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
H-bond acceptors
3
Molar refractivity
51.99
TPSA
36.68

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
3.2
Consensus LogP
2.99
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

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

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