CAS RN: 1639220-17-9
Sigma-1 receptor antagonist 3
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.20250124 | 1mg / 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1639220-17-9
- Purity/Analytical Methods: >99.0%
1639220-17-9 / 5-chloro-2-(4-fluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
Basic Information
CAS
1639220-17-9
Multi CAS
No
Molecular Formula
C19H23ClFN3O
Molecular Weight
363.900000
Exact Mass
363.151368
SMILES
CC1=C(C(=NC(=N1)C2=CC=C(C=C2)F)OCCCN3CCCCC3)Cl
InChI
InChI=1S/C19H23ClFN3O/c1-14-17(20)19(25-13-5-12-24-10-3-2-4-11-24)23-18(22-14)15-6-8-16(21)9-7-15/h6-9H,2-5,10-13H2,1H3
InChIKey
OAIHSWLLDNASTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
97.58
TPSA
38.25
LogP / Solubility
WLOGP
4.5
MLOGP
3.98
XLogP3
4.5
Consensus LogP
4.33
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.75
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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