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CAS 58821-96-8 ETH 149 molecular structure lightbox
CAS RN: 58821-96-8

ETH 149

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250914 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS58821-96-8
  • Purity/Analytical Methods: >99.0%
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58821-96-8 / N-heptyl-2-[3-[2-[heptyl(methyl)amino]-2-oxoethoxy]-2,2-dimethylpropoxy]-N-methylacetamide

Standard CAS: 58821-96-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58821-96-8
Multi CAS
Yes
Molecular Formula
C25H50N2O4
Molecular Weight
442.700000
Exact Mass
442.377058
InChI
InChI=1S/C25H50N2O4/c1-7-9-11-13-15-17-26(5)23(28)19-30-21-25(3,4)22-31-20-24(29)27(6)18-16-14-12-10-8-2/h7-22H2,1-6H3
InChIKey
WAPYYUBRXJPGKE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.92
Rotatable bonds
20
H-bond acceptors
4
Molar refractivity
128.21
TPSA
59.08

LogP / Solubility

WLOGP
4.9
MLOGP
4.34
XLogP3
5.9
Consensus LogP
5.05
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

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

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