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CAS 409081-12-5 4-(4-((2R,3R)-3-(3-carbaMiMidoylbenzyl)-4-Methoxy-4-oxobutan-2-ylcarbaMoyl)phenyl)pyridine 1-oxide (Hydrochloride) molecular structure lightbox
CAS RN: 409081-12-5

4-(4-((2R,3R)-3-(3-carbaMiMidoylbenzyl)-4-Methoxy-4-oxobutan-2-ylcarbaMoyl)phenyl)pyridine 1-oxide (Hydrochloride)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250811 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS409081-12-5
  • Purity/Analytical Methods: >99.0%
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409081-12-5 / methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride

Standard CAS: 409081-12-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
409081-12-5
Multi CAS
Yes
Molecular Formula
C25H27CLN4O4
Molecular Weight
483.000000
Exact Mass
482.172083
InChI
InChI=1S/C25H26N4O4.ClH/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19;/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30);1H/t16-,22-;/m1./s1
InChIKey
ROKCPUOLRIBSQQ-BYYQELCVSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
131.68
TPSA
132.21

LogP / Solubility

WLOGP
2.84
MLOGP
2.54
XLogP3
2.84
Consensus LogP
2.74
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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