CAS RN: 89226-49-3
2-(4-Benzhydrylpiperazino)ethyl acetoacetate
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.20251228 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS89226-49-3
- Purity/Analytical Methods: >99.0%
89226-49-3 / 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate
Basic Information
CAS
89226-49-3
Multi CAS
No
Molecular Formula
C23H28N2O3
Molecular Weight
380.500000
Exact Mass
380.209993
InChI
InChI=1S/C23H28N2O3/c1-19(26)18-22(27)28-17-16-24-12-14-25(15-13-24)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,23H,12-18H2,1H3
InChIKey
YAQPWDDYTVXUQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
109
TPSA
49.85
LogP / Solubility
WLOGP
2.92
MLOGP
2.59
XLogP3
3
Consensus LogP
2.84
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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