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CAS 500588-73-8 500588-73-8 molecular structure lightbox
CAS RN: 500588-73-8

500588-73-8

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS500588-73-8
  • Purity/Analytical Methods: >99.0%
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500588-73-8 / 4-bromo-N-butyl-N-phenylbenzenesulfonamide

Standard CAS: 500588-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
500588-73-8
Multi CAS
No
Molecular Formula
BC16H18O2RnS
Molecular Weight
368.300000
Exact Mass
367.024160
InChI
InChI=1S/C16H18BrNO2S/c1-2-3-13-18(15-7-5-4-6-8-15)21(19,20)16-11-9-14(17)10-12-16/h4-12H,2-3,13H2,1H3
InChIKey
AZAPBUVZNOWMDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
90.02
TPSA
37.38

LogP / Solubility

WLOGP
4.44
MLOGP
3.93
XLogP3
4.6
Consensus LogP
4.32
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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