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CAS 223652-90-2 Garenoxacin molecular structure lightbox
CAS RN: 223652-90-2

Garenoxacin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251004 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS223652-90-2
  • Purity/Analytical Methods: >99.0%
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223652-90-2 / 1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate

Standard CAS: 223652-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223652-90-2
Multi CAS
No
Molecular Formula
C24H26F2N2O8S
Molecular Weight
540.500000
Exact Mass
540.137793
SMILES
C[C@@H]1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F.CS(=O)(=O)O.O
InChI
InChI=1S/C23H20F2N2O4.CH4O3S.H2O/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30;1-5(2,3)4;/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30);1H3,(H,2,3,4);1H2/t11-;;/m1../s1
InChIKey
IGTHEWGRXUAFKF-NVJADKKVSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
131.85
TPSA
166.43

LogP / Solubility

WLOGP
3.15
MLOGP
2.81
XLogP3
3.15
Consensus LogP
3.04
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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