CAS RN: 925891-74-3

N-Octadecyl-N’-propyl-sulfamide

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  • Product code: starshine_CAS925891-74-3
  • Purity/Analytical Methods: >99.0%
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925891-74-3 / N-(propylsulfamoyl)octadecan-1-amine

Standard CAS: 925891-74-3 Multi CAS: Yes

Basic Information

CAS
925891-74-3
Multi CAS
Yes
Molecular Formula
C21H46N2O2S
Molecular Weight
390.700000
Exact Mass
390.328000
InChI
InChI=1S/C21H46N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-26(24,25)22-20-4-2/h22-23H,3-21H2,1-2H3
InChIKey
VOJRCUXNIZFQKR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
1
Rotatable bonds
21
H-bond acceptors
2
H-bond donors
2
Molar refractivity
114.76
TPSA
58.2

LogP / Solubility

WLOGP
6.08
MLOGP
5.37
XLogP3
8.8
Consensus LogP
6.75
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.77
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)
-0.78

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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