CAS RN: 22048-97-1
Leptomerine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250609 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS22048-97-1
- Purity/Analytical Methods: >99.0%
22048-97-1 / 1-methyl-2-propylquinolin-4-one
Basic Information
CAS
22048-97-1
Multi CAS
No
Molecular Formula
C13H15NO
Molecular Weight
201.260000
Exact Mass
201.115364
SMILES
CCCC1=CC(=O)C2=CC=CC=C2N1C
InChI
InChI=1S/C13H15NO/c1-3-6-10-9-13(15)11-7-4-5-8-12(11)14(10)2/h4-5,7-9H,3,6H2,1-2H3
InChIKey
HHCLDHNLTJDYEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.18
TPSA
22
LogP / Solubility
WLOGP
2.49
MLOGP
2.19
XLogP3
2.9
Consensus LogP
2.53
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-2.18
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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