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CAS 147059-72-1 TROVAFLOXACIN molecular structure lightbox
CAS RN: 147059-72-1

TROVAFLOXACIN

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260401 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS147059-72-1
  • Purity/Analytical Methods: >99.0%
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147059-72-1 / 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

Standard CAS: 147059-72-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
147059-72-1
Multi CAS
No
Molecular Formula
C20H15F3N4O3
Molecular Weight
416.400000
Exact Mass
416.109625
SMILES
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/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/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?
InChIKey
WVPSKSLAZQPAKQ-SOSAQKQKSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
101.34
TPSA
101.45

LogP / Solubility

WLOGP
1.89
MLOGP
1.69
XLogP3
0.3
Consensus LogP
1.29
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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