CAS RN: 21416-68-2
ICRF 193
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250412 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS21416-68-2
- Purity/Analytical Methods: >99.0%
21416-68-2 / 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
Basic Information
CAS
21416-68-2
Multi CAS
No
Molecular Formula
C12H18N4O4
Molecular Weight
282.300000
Exact Mass
282.132805
SMILES
CC(C(C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
InChI
InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)
InChIKey
OBYGAPWKTPDTAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
68.37
TPSA
98.82
LogP / Solubility
WLOGP
-2.32
MLOGP
-2.03
XLogP3
-1
Consensus LogP
-1.78
Log S (ESOL)
0.07
Class (ESOL)
Highly soluble
Log S (Ali)
-0.2
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.07
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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