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CAS 1346603-62-0 Levofloxacin Related CoMpound E molecular structure lightbox
CAS RN: 1346603-62-0

Levofloxacin Related CoMpound E

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250723 5mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1346603-62-0
  • Purity/Analytical Methods: >99.0%
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1346603-62-0 / (2S)-7-fluoro-2-methyl-6-[2-(methylamino)ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride

Standard CAS: 1346603-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346603-62-0
Multi CAS
No
Molecular Formula
C16H19ClFN3O4
Molecular Weight
371.790000
Exact Mass
371.104812
SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2NCCNC)F)C(=O)O.Cl
InChI
InChI=1S/C16H18FN3O4.ClH/c1-8-7-24-15-12(19-4-3-18-2)11(17)5-9-13(15)20(8)6-10(14(9)21)16(22)23;/h5-6,8,18-19H,3-4,7H2,1-2H3,(H,22,23);1H/t8-;/m0./s1
InChIKey
XCUXHIUSNKPZPM-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
95
TPSA
92.59

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
1.85
Consensus LogP
1.78
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
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)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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