CAS RN: 2096992-20-8
MELK-8a (hydrochloride)
Product Availability
Choose a grade to view its available package options.
6 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250306 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2096992-20-8
- Purity/Analytical Methods: >99.0%
2096992-20-8 / 1-methyl-4-[4-[4-[3-(piperidin-4-ylmethoxy)-4-pyridinyl]pyrazol-1-yl]phenyl]piperazine;hydrochloride
Basic Information
CAS
2096992-20-8
Multi CAS
No
Molecular Formula
C25H33ClN6O
Molecular Weight
469.000000
Exact Mass
468.240437
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)N3C=C(C=N3)C4=C(C=NC=C4)OCC5CCNCC5.Cl
InChI
InChI=1S/C25H32N6O.ClH/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20;/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3;1H
InChIKey
AFGMSRRNYDSRPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
134.84
TPSA
58.45
LogP / Solubility
WLOGP
3.49
MLOGP
3.1
XLogP3
3.49
Consensus LogP
3.36
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble
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)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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