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CAS 117620-85-6 Defluoro Levofloxacin molecular structure lightbox
CAS RN: 117620-85-6

Defluoro Levofloxacin

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  • Product code: starshine_CAS117620-85-6
  • Purity/Analytical Methods: >99.0%
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117620-85-6 / (2S)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid

Defluoroofloxacin | Ofloxacin EP Impurity C | Defluoroofloxacin, (+/-)-

Standard CAS: 117620-85-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117620-85-6
Multi CAS
Yes
Molecular Formula
C18H21N3O4
Molecular Weight
343.400000
Exact Mass
343.153206
SMILES
C[C@H]1COC2=C(C=CC3=C2N1C=C(C3=O)C(=O)O)N4CCN(CC4)C
InChI
InChI=1S/C18H21N3O4/c1-11-10-25-17-14(20-7-5-19(2)6-8-20)4-3-12-15(17)21(11)9-13(16(12)22)18(23)24/h3-4,9,11H,5-8,10H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKey
ANLIAKDHRADSBT-NSHDSACASA-N
Synonyms
Defluoroofloxacin Ofloxacin EP Impurity C Defluoroofloxacin, (+/-)- Desfluoroofloxacin 4Q53R99NFD

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
95.08
TPSA
75.01

LogP / Solubility

WLOGP
1.4
MLOGP
1.25
XLogP3
-0.5
Consensus LogP
0.72
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501

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