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CAS 1353576-61-0 N-(4-Methyl couMarin)palMitaMide molecular structure lightbox
CAS RN: 1353576-61-0

N-(4-Methyl couMarin)palMitaMide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250720 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1353576-61-0
  • Purity/Analytical Methods: >99.0%
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1353576-61-0 / N-(4-methyl-2-oxochromen-7-yl)hexadecanamide

Standard CAS: 1353576-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353576-61-0
Multi CAS
No
Molecular Formula
C26H39NO3
Molecular Weight
413.600000
Exact Mass
413.292994
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(28)27-22-17-18-23-21(2)19-26(29)30-24(23)20-22/h17-20H,3-16H2,1-2H3,(H,27,28)
InChIKey
ITQZQRAXGGXRRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
15
H-bond acceptors
3
H-bond donors
1
Molar refractivity
126.16
TPSA
59.31

LogP / Solubility

WLOGP
7.52
MLOGP
6.64
XLogP3
8.8
Consensus LogP
7.65
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
0.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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