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CAS 5831-88-9 Octadecanamide, N,N-dibutyl- molecular structure lightbox
CAS RN: 5831-88-9

Octadecanamide, N,N-dibutyl-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260326 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS5831-88-9
  • Purity/Analytical Methods: >99.0%
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5831-88-9 / N,N-dibutyloctadecanamide

Standard CAS: 5831-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5831-88-9
Multi CAS
No
Molecular Formula
C26H53NO
Molecular Weight
395.700000
Exact Mass
395.412715
InChI
InChI=1S/C26H53NO/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27(24-8-5-2)25-9-6-3/h4-25H2,1-3H3
InChIKey
OBPFYQODGYGZPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.96
Rotatable bonds
22
H-bond acceptors
1
Molar refractivity
125.94
TPSA
20.31

LogP / Solubility

WLOGP
8.68
MLOGP
7.66
XLogP3
10.6
Consensus LogP
8.98
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-9.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.07
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)
1.03

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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