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CAS 147059-75-4 Trovafloxacin Mesylate, ≥98%(HPLC) molecular structure lightbox
CAS RN: 147059-75-4

Trovafloxacin Mesylate, ≥98%(HPLC)

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Batchno.20250930 100mg In stock Shanghai Inquiry
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  • Product code: LINT920714
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147059-75-4 / 7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

Standard CAS: 147059-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147059-75-4
Multi CAS
No
Molecular Formula
C21H19F3N4O6S
Molecular Weight
512.500000
Exact Mass
512.097740
SMILES
CS(=O)(=O)O.C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F
InChI
InChI=1S/C20H15F3N4O3.CH4O3S/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24;1-5(2,3)4/h1-4,7,10-11,16H,5-6,24H2,(H,29,30);1H3,(H,2,3,4)/t10-,11+,16?;
InChIKey
DYNZICQDCVYXFW-GIPYJWDTSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
3
Molar refractivity
118.81
TPSA
155.82

LogP / Solubility

WLOGP
1.4
MLOGP
1.27
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.85

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
4.5

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