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CAS 50438-47-6 CHEMBRDG-BB 5304453 molecular structure lightbox
CAS RN: 50438-47-6

CHEMBRDG-BB 5304453

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251219 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS50438-47-6
  • Purity/Analytical Methods: >99.0%
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50438-47-6 / N-(4-bromophenyl)-N-methylacetamide

Standard CAS: 50438-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50438-47-6
Multi CAS
No
Molecular Formula
BC9H10ORn
Molecular Weight
228.090000
Exact Mass
226.994580
InChI
InChI=1S/C9H10BrNO/c1-7(12)11(2)9-5-3-8(10)4-6-9/h3-6H,1-2H3
InChIKey
JDWFXKUASRMYEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
53.23
TPSA
20.31

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
1.7
Consensus LogP
2.09
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-2.38

Drug-likeness / Medicinal Chemistry

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

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