CAS RN: 22048-98-2
1-Methyl-2-pentyl-4(1H)-quiline
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS22048-98-2
- Purity/Analytical Methods: >99.0%
22048-98-2 / 1-methyl-2-pentylquinolin-4-one
Basic Information
CAS
22048-98-2
Multi CAS
No
Molecular Formula
C15H19NO
Molecular Weight
229.320000
Exact Mass
229.146664
SMILES
CCCCCC1=CC(=O)C2=CC=CC=C2N1C
InChI
InChI=1S/C15H19NO/c1-3-4-5-8-12-11-15(17)13-9-6-7-10-14(13)16(12)2/h6-7,9-11H,3-5,8H2,1-2H3
InChIKey
CHULATXGEVFYAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
72.42
TPSA
22
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
3.9
Consensus LogP
3.35
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly 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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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