CAS RN: 2165676-00-4
2165676-00-4
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260619 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2165676-00-4
- Purity/Analytical Methods: >99.0%
2165676-00-4 / (3S,5aS,9aS,10aS)-3-methyl-2,3,5a,6,7,8,9,9a,10,10a-decahydropyrazino[1,2-a]indole-1,4-dione
Basic Information
CAS
2165676-00-4
Multi CAS
No
Molecular Formula
C12H18N2O2
Molecular Weight
222.280000
Exact Mass
222.136828
SMILES
C[C@H]1C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C(=O)N1
InChI
InChI=1S/C12H18N2O2/c1-7-12(16)14-9-5-3-2-4-8(9)6-10(14)11(15)13-7/h7-10H,2-6H2,1H3,(H,13,15)/t7-,8-,9-,10-/m0/s1
InChIKey
QXMYCOKJRGFDPI-XKNYDFJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.6
TPSA
49.41
LogP / Solubility
WLOGP
0.66
MLOGP
0.59
XLogP3
1.2
Consensus LogP
0.82
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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