![CAS 5654-86-4 3-Isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5654-86-4.gif)
CAS RN: 5654-86-4
3-Isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS5654-86-4
- Purity/Analytical Methods: >99.0%
5654-86-4 / 3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Basic Information
CAS
5654-86-4
Multi CAS
Yes
Molecular Formula
C11H18N2O2
Molecular Weight
210.270000
Exact Mass
210.136828
InChI
InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)
InChIKey
SZJNCZMRZAUNQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.12
TPSA
49.41
LogP / Solubility
WLOGP
0.52
MLOGP
0.46
XLogP3
1.1
Consensus LogP
0.69
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-3.63
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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