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CAS 53034-38-1 16-DOXYL-stearic Acid Free Radical molecular structure lightbox
CAS RN: 53034-38-1

16-DOXYL-stearic Acid Free Radical

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250621 5mg Out of stock 8-10 business days Inquiry
  • Product code: ICTD2399
  • Purity/Analytical Methods: >97.0%(T)(HPLC)
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53034-38-1 / 16-DOXYL-stearic Acid Free Radical

Standard CAS: 53034-38-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53034-38-1
Multi CAS
Yes
Molecular Formula
C22H42NO4
Molecular Weight
384.600000
Exact Mass
384.311384
InChI
InChI=1S/C22H42NO4/c1-4-22(23(26)21(2,3)19-27-22)18-16-14-12-10-8-6-5-7-9-11-13-15-17-20(24)25/h4-19H2,1-3H3,(H,24,25)
InChIKey
RPAZYIOIDZRJOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.95
Rotatable bonds
16
H-bond acceptors
3
H-bond donors
1
Molar refractivity
107.85
TPSA
69.67

LogP / Solubility

WLOGP
6.1
MLOGP
5.39
XLogP3
4.6
Consensus LogP
5.36
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.74

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
3

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