CAS RN: 957890-42-5
6-Chloro-2-methyl-4-phenyl-alpha-propyl-3-quinolineacetic acid
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.20250227 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS957890-42-5
- Purity/Analytical Methods: >99.0%
957890-42-5 / 2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
Basic Information
CAS
957890-42-5
Multi CAS
No
Molecular Formula
C21H20CLNO2
Molecular Weight
353.800000
Exact Mass
353.118257
InChI
InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)
InChIKey
XRPUJSGGRFQZPJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
102.21
TPSA
50.19
LogP / Solubility
WLOGP
5.83
MLOGP
5.15
XLogP3
5.8
Consensus LogP
5.59
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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