![CAS 178408-16-7 (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxo-ethylidene]piperazin-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/178408-16-7.gif)
CAS RN: 178408-16-7
(3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxo-ethylidene]piperazin-2-one
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250212 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS178408-16-7
- Purity/Analytical Methods: >99.0%
178408-16-7 / (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
Basic Information
CAS
178408-16-7
Multi CAS
No
Molecular Formula
C14H16N2O2
Molecular Weight
244.290000
Exact Mass
244.121178
SMILES
CC1=CC=C(C=C1)C(=O)/C=C\2/C(=O)N(CCN2)C
InChI
InChI=1S/C14H16N2O2/c1-10-3-5-11(6-4-10)13(17)9-12-14(18)16(2)8-7-15-12/h3-6,9,15H,7-8H2,1-2H3/b12-9-
InChIKey
KSTKBIKZMQMAMQ-XFXZXTDPSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.23
TPSA
49.41
LogP / Solubility
WLOGP
1.12
MLOGP
0.99
XLogP3
1.6
Consensus LogP
1.24
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately 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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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