CAS RN: 40061-21-0
2-(4-METHYLPHENYL)-1-(3-PYRIDINYL)-1-ETHANONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250703 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS40061-21-0
- Purity/Analytical Methods: >99.0%
40061-21-0 / 2-(4-methylphenyl)-1-pyridin-3-ylethanone
Basic Information
CAS
40061-21-0
Multi CAS
No
Molecular Formula
C14H13NO
Molecular Weight
211.260000
Exact Mass
211.099714
InChI
InChI=1S/C14H13NO/c1-11-4-6-12(7-5-11)9-14(16)13-3-2-8-15-10-13/h2-8,10H,9H2,1H3
InChIKey
RZTPZZZQGBUDFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
63.45
TPSA
29.96
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
2.4
Consensus LogP
2.57
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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