CAS RN: 25727-91-7
N-CETYLMORPHOLINE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS25727-91-7
- Purity/Analytical Methods: >99.0%
25727-91-7 / 4-hexadecylmorpholine
Basic Information
CAS
25727-91-7
Multi CAS
No
Molecular Formula
C20H41NO
Molecular Weight
311.500000
Exact Mass
311.318815
SMILES
CCCCCCCCCCCCCCCCN1CCOCC1
InChI
InChI=1S/C20H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22-20-18-21/h2-20H2,1H3
InChIKey
JCTYXESWNZITDY-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
97.57
TPSA
12.47
LogP / Solubility
WLOGP
5.8
MLOGP
5.12
XLogP3
7.6
Consensus LogP
6.17
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.3
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
No
Log Kp (skin permeation)
-0.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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