CAS RN: 16528-77-1
4-Octadecylmorpholine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: LINO905614
16528-77-1 / 4-octadecylmorpholine
Basic Information
CAS
16528-77-1
Multi CAS
No
Molecular Formula
C22H45NO
Molecular Weight
339.600000
Exact Mass
339.350115
SMILES
CCCCCCCCCCCCCCCCCCN1CCOCC1
InChI
InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24-22-20-23/h2-22H2,1H3
InChIKey
GSMSOLOCRKCJMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
1
Rotatable bonds
17
H-bond acceptors
2
Molar refractivity
106.81
TPSA
12.47
LogP / Solubility
WLOGP
6.58
MLOGP
5.81
XLogP3
8.7
Consensus LogP
7.03
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
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)
-0.12
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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