![CAS 442882-27-1 6-(4-methoxybenzyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/442882-27-1.gif)
CAS RN: 442882-27-1
6-(4-methoxybenzyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250520 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS442882-27-1
- Purity/Analytical Methods: >99.0%
442882-27-1 / 6-[(4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione
Basic Information
CAS
442882-27-1
Multi CAS
No
Molecular Formula
C15H12N2O3
Molecular Weight
268.270000
Exact Mass
268.084792
InChI
InChI=1S/C15H12N2O3/c1-20-11-6-4-10(5-7-11)9-17-14(18)12-3-2-8-16-13(12)15(17)19/h2-8H,9H2,1H3
InChIKey
BEFKKVPQIVUOCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.44
TPSA
59.5
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.6
Consensus LogP
1.72
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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