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CAS 169281-53-2 L162389 molecular structure lightbox
CAS RN: 169281-53-2

L162389

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250402 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS169281-53-2
  • Purity/Analytical Methods: >99.0%
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169281-53-2 / butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-propylphenyl]sulfonylcarbamate

Standard CAS: 169281-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169281-53-2
Multi CAS
No
Molecular Formula
C31H38N4O4S
Molecular Weight
562.700000
Exact Mass
562.261377
SMILES
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(C=C1)CCC)C2=CC=C(C=C2)CN3C(=NC4=C3N=C(C=C4C)C)CC
InChI
InChI=1S/C31H38N4O4S/c1-6-9-17-39-31(36)34-40(37,38)27-16-13-23(10-7-2)19-26(27)25-14-11-24(12-15-25)20-35-28(8-3)33-29-21(4)18-22(5)32-30(29)35/h11-16,18-19H,6-10,17,20H2,1-5H3,(H,34,36)
InChIKey
MLGCITBDCGSKQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
21
Fraction Csp3
0.39
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
1
Molar refractivity
157.93
TPSA
103.18

LogP / Solubility

WLOGP
6.49
MLOGP
5.76
XLogP3
7.3
Consensus LogP
6.52
Log S (ESOL)
-7.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.54

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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