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CAS 154512-46-6 L162441 molecular structure lightbox
CAS RN: 154512-46-6

L162441

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250829 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS154512-46-6
  • Purity/Analytical Methods: >99.0%
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154512-46-6 / butyl N-[2-[4-[[2-butyl-5-methyl-6-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate

Standard CAS: 154512-46-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154512-46-6
Multi CAS
No
Molecular Formula
C34H43N5O5S
Molecular Weight
633.800000
Exact Mass
633.298491
SMILES
CCCCC1=NC2=CC(=C(N=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCCC)C)NC(=O)CCCC
InChI
InChI=1S/C34H43N5O5S/c1-5-8-15-31-36-29-22-28(37-32(40)16-9-6-2)24(4)35-33(29)39(31)23-25-17-19-26(20-18-25)27-13-11-12-14-30(27)45(42,43)38-34(41)44-21-10-7-3/h11-14,17-20,22H,5-10,15-16,21,23H2,1-4H3,(H,37,40)(H,38,41)
InChIKey
WBIXDQUYJJTNNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
21
Fraction Csp3
0.41
Rotatable bonds
15
H-bond acceptors
8
H-bond donors
2
Molar refractivity
176.59
TPSA
132.28

LogP / Solubility

WLOGP
7.14
MLOGP
6.34
XLogP3
7
Consensus LogP
6.83
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-9.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.51
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)
-1.52

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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