CAS RN: 5625-50-3
3-Isopropyl-6-(2-methyl-propyl)-2,5-piperazinedione
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS5625-50-3
- Purity/Analytical Methods: >99.0%
5625-50-3 / 3-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
Basic Information
CAS
5625-50-3
Multi CAS
Yes
Molecular Formula
C11H20N2O2
Molecular Weight
212.290000
Exact Mass
212.152478
InChI
InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)
InChIKey
UPOUGDHEEGKEGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.15
TPSA
58.2
LogP / Solubility
WLOGP
0.67
MLOGP
0.59
XLogP3
1.8
Consensus LogP
1.02
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
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)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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