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CAS 1400591-39-0 Tosufloxacin p-Toluenesulfonate Hydrate molecular structure lightbox
CAS RN: 1400591-39-0

Tosufloxacin p-Toluenesulfonate Hydrate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260504 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1400591-39-0
  • Purity/Analytical Methods: >99.0%
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1400591-39-0 / 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid;hydrate

Standard CAS: 1400591-39-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1400591-39-0
Multi CAS
No
Molecular Formula
C26H25F3N4O7S
Molecular Weight
594.600000
Exact Mass
594.139605
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O
InChI
InChI=1S/C19H15F3N4O3.C7H8O3S.H2O/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10;/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10);1H2
InChIKey
SSULTCPIIYRGFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
22
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
143.59
TPSA
187.32

LogP / Solubility

WLOGP
2.46
MLOGP
2.21
XLogP3
2.46
Consensus LogP
2.38
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.04
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
No
Log Kp (skin permeation)
-4.6

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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