CAS RN: 53783-83-8
tromantadine
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS53783-83-8
- Purity/Analytical Methods: >99.0%
53783-83-8 / N-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]acetamide
Basic Information
CAS
53783-83-8
Multi CAS
Yes
Molecular Formula
C16H28N2O2
Molecular Weight
280.410000
Exact Mass
280.215078
InChI
InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)
InChIKey
UXQDWARBDDDTKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.42
TPSA
41.57
LogP / Solubility
WLOGP
1.65
MLOGP
1.46
XLogP3
2.1
Consensus LogP
1.74
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6
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