Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2589531-76-8 / 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
Basic Information
CAS
2589531-76-8
Multi CAS
Yes
Molecular Formula
C22H26N6O2
Molecular Weight
406.500000
Exact Mass
406.211724
InChI
InChI=1S/C22H26N6O2/c1-3-16-11-19-20(26-21(16)29)10-15(12-24-19)14-27-6-8-28(9-7-27)17-4-5-18(25-13-17)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)
InChIKey
WQAVGRAETZEADU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
116.86
TPSA
94.22
LogP / Solubility
WLOGP
1.56
MLOGP
1.4
XLogP3
1.1
Consensus LogP
1.35
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 2597933-17-8 5H-Pyrrolo[3,2-d]pyrimidine-4-carboxamide, 2-(1H-imidazol-1-yl)-N-[trans-4-(2-methoxyethoxy)cyclohexyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2597933-17-8.gif)
