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CAS 20198-92-9 OctadecanaMide, N-Methyl- molecular structure lightbox
CAS RN: 20198-92-9

OctadecanaMide, N-Methyl-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250825 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS20198-92-9
  • Purity/Analytical Methods: >99.0%
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20198-92-9 / N-methyloctadecanamide

Standard CAS: 20198-92-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20198-92-9
Multi CAS
No
Molecular Formula
C19H39NO
Molecular Weight
297.500000
Exact Mass
297.303165
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC
InChI
InChI=1S/C19H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20-2/h3-18H2,1-2H3,(H,20,21)
InChIKey
HNUFCQUTJXHEPI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.95
Rotatable bonds
16
H-bond acceptors
1
H-bond donors
1
Molar refractivity
93.61
TPSA
29.1

LogP / Solubility

WLOGP
5.99
MLOGP
5.29
XLogP3
7.2
Consensus LogP
6.16
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.28

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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