CAS RN: 385786-48-1
Adaptaquin
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260302 | 5mg / 10mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS385786-48-1
- Purity/Analytical Methods: >99.0%
385786-48-1 / 7-[(4-chlorophenyl)-[(3-hydroxy-2-pyridinyl)amino]methyl]quinolin-8-ol
Basic Information
CAS
385786-48-1
Multi CAS
No
Molecular Formula
C21H16CLN3O2
Molecular Weight
377.800000
Exact Mass
377.093105
InChI
InChI=1S/C21H16ClN3O2/c22-15-8-5-14(6-9-15)18(25-21-17(26)4-2-12-24-21)16-10-7-13-3-1-11-23-19(13)20(16)27/h1-12,18,26-27H,(H,24,25)
InChIKey
KKYHNYRUBSYTCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
106.23
TPSA
78.27
LogP / Solubility
WLOGP
4.9
MLOGP
4.33
XLogP3
4.5
Consensus LogP
4.58
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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