CAS RN: 18813-68-8
2-Hexylquinolin-4(1H)-One(WXC01676)
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.20260312 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS18813-68-8
- Purity/Analytical Methods: >99.0%
18813-68-8 / 2-hexyl-1H-quinolin-4-one
Basic Information
CAS
18813-68-8
Multi CAS
No
Molecular Formula
C15H19NO
Molecular Weight
229.320000
Exact Mass
229.146664
SMILES
CCCCCCC1=CC(=O)C2=CC=CC=C2N1
InChI
InChI=1S/C15H19NO/c1-2-3-4-5-8-12-11-15(17)13-9-6-7-10-14(13)16-12/h6-7,9-11H,2-5,8H2,1H3,(H,16,17)
InChIKey
DBFMEGDHHAYDPJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
72.41
TPSA
32.86
LogP / Solubility
WLOGP
3.65
MLOGP
3.22
XLogP3
4.3
Consensus LogP
3.72
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
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)
-1.53
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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