CAS RN: 1922153-17-0
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6 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260211 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1922153-17-0
- Purity/Analytical Methods: >99.0%
1922153-17-0 / 1-methyl-4-[4-[4-[3-(piperidin-4-ylmethoxy)-4-pyridinyl]pyrazol-1-yl]phenyl]piperazine
Basic Information
CAS
1922153-17-0
Multi CAS
No
Molecular Formula
C25H32N6O
Molecular Weight
432.600000
Exact Mass
432.263760
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)N3C=C(C=N3)C4=C(C=NC=C4)OCC5CCNCC5
InChI
InChI=1S/C25H32N6O/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
InChIKey
BLFBSGVUERKSST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
127.59
TPSA
58.45
LogP / Solubility
WLOGP
3.06
MLOGP
2.72
XLogP3
2.7
Consensus LogP
2.83
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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