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CAS 112732-17-9 Enrofloxacin hydrochloride molecular structure lightbox
CAS RN: 112732-17-9

Enrofloxacin hydrochloride

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  • Product code: starshine_CAS112732-17-9
  • Purity/Analytical Methods: >99.0%
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112732-17-9 / 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

DTXSID20920877 | 1-Cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid--hydrogen chloride (1/1) | RefChem:1055337

Standard CAS: 112732-17-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112732-17-9
Multi CAS
Yes
Molecular Formula
C19H23ClFN3O3
Molecular Weight
395.900000
Exact Mass
395.141198
SMILES
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F.Cl
InChI
InChI=1S/C19H22FN3O3.ClH/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12;/h9-12H,2-8H2,1H3,(H,25,26);1H
InChIKey
PZJWYUDBXNNVLZ-UHFFFAOYSA-N
Synonyms
DTXSID20920877 1-Cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid--hydrogen chloride (1/1) RefChem:1055337 DTXCID801349780 Enrofloxacin hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.97
TPSA
65.78

LogP / Solubility

WLOGP
2.74
MLOGP
2.43
XLogP3
2.74
Consensus LogP
2.64
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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
Yes
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (66.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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