CAS RN: 189280-13-5
WQ 2743
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.20250222 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS189280-13-5
- Purity/Analytical Methods: >99.0%
189280-13-5 / 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Basic Information
CAS
189280-13-5
Multi CAS
No
Molecular Formula
C19H15BrF3N5O3
Molecular Weight
498.300000
Exact Mass
497.031040
SMILES
CNC1CN(C1)C2=C(C=C3C(=C2Br)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F
InChI
InChI=1S/C19H15BrF3N5O3/c1-25-7-4-27(5-7)15-10(21)2-8-14(13(15)20)28(6-9(16(8)29)19(30)31)18-12(23)3-11(22)17(24)26-18/h2-3,6-7,25H,4-5H2,1H3,(H2,24,26)(H,30,31)
InChIKey
LQDVQPGHLHYNSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
111.35
TPSA
113.48
LogP / Solubility
WLOGP
2.25
MLOGP
2.02
XLogP3
0.7
Consensus LogP
1.66
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
