[email protected]
CAS 888032-58-4 WQ3810 molecular structure lightbox
CAS RN: 888032-58-4

WQ3810

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250519 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS888032-58-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

888032-58-4 / 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylic acid

Standard CAS: 888032-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
888032-58-4
Multi CAS
No
Molecular Formula
C22F3H22N5O3
Molecular Weight
461.400000
Exact Mass
461.167474
InChI
InChI=1S/C22H22F3N5O3/c1-9(2)27-11-6-29(7-11)18-10(3)17-12(4-14(18)23)19(31)13(22(32)33)8-30(17)21-16(25)5-15(24)20(26)28-21/h4-5,8-9,11,27H,6-7H2,1-3H3,(H2,26,28)(H,32,33)
InChIKey
MJMVUQNNSOBCGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
117.6
TPSA
113.48

LogP / Solubility

WLOGP
2.58
MLOGP
2.3
XLogP3
1.2
Consensus LogP
2.03
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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
Yes
Log Kp (skin permeation)
-3.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us