CAS RN: 4399-80-8
:3-CarbaMoyl-2,2,5,5-tetraMethyl-3-pyrrolidine-1-yloxy
Product Availability
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2 package records0 with current stock1 grade group
- Product code: LINC921518
4399-80-8 / :3-CarbaMoyl-2,2,5,5-tetraMethyl-3-pyrrolidine-1-yloxy
Basic Information
CAS
4399-80-8
Multi CAS
Yes
Molecular Formula
C9H17N2O2
Molecular Weight
185.240000
Exact Mass
185.129003
InChI
InChI=1S/C9H17N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h6H,5H2,1-4H3,(H2,10,12)
InChIKey
XNNPAWRINYCIHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.98
TPSA
66.23
LogP / Solubility
WLOGP
0.7
MLOGP
0.61
Consensus LogP
0.44
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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