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CAS 27933-36-4 BNPS-SKATOLE molecular structure lightbox
CAS RN: 27933-36-4

BNPS-SKATOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250721 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS27933-36-4
  • Purity/Analytical Methods: >99.0%
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27933-36-4 / 3-bromo-3-methyl-2-(2-nitrophenyl)sulfanylindole

Standard CAS: 27933-36-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27933-36-4
Multi CAS
Yes
Molecular Formula
C15H11BrN2O2S
Molecular Weight
363.200000
Exact Mass
361.972460
InChI
InChI=1S/C15H11BrN2O2S/c1-15(16)10-6-2-3-7-11(10)17-14(15)21-13-9-5-4-8-12(13)18(19)20/h2-9H,1H3
InChIKey
BXTVQNYQYUTQAZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
88.77
TPSA
55.5

LogP / Solubility

WLOGP
5.04
MLOGP
4.46
XLogP3
4.4
Consensus LogP
4.63
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.44
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)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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