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CAS 107884-32-2 OEHYGCZCGGEXKX-UHFFFAOYSA-N molecular structure lightbox
CAS RN: 107884-32-2

OEHYGCZCGGEXKX-UHFFFAOYSA-N

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  • Product code: starshine_CAS107884-32-2
  • Purity/Analytical Methods: >99.0%
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107884-32-2 / ethyl 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

Ethyl 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate | Ofloxacin Ethyl Ester | ethyl 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate

Standard CAS: 107884-32-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107884-32-2
Multi CAS
No
Molecular Formula
C20H24FN3O4
Molecular Weight
389.400000
Exact Mass
389.175084
SMILES
CCOC(=O)C1=CN2C(COC3=C2C(=CC(=C3N4CCN(CC4)C)F)C1=O)C
InChI
InChI=1S/C20H24FN3O4/c1-4-27-20(26)14-10-24-12(2)11-28-19-16(24)13(18(14)25)9-15(21)17(19)23-7-5-22(3)6-8-23/h9-10,12H,4-8,11H2,1-3H3
InChIKey
OEHYGCZCGGEXKX-UHFFFAOYSA-N
Synonyms
Ethyl 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate Ofloxacin Ethyl Ester ethyl 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate Ethyl 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate Ofloxacin Impurity 10

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
104.04
TPSA
64.01

LogP / Solubility

WLOGP
2.02
MLOGP
1.8
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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