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CAS 1173021-92-5 Enrofloxacin-d5 molecular structure lightbox
CAS RN: 1173021-92-5

Enrofloxacin-d5

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  • Product code: starshine_CAS1173021-92-5
  • Purity/Analytical Methods: >99.0%
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1173021-92-5 / 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]quinoline-3-carboxylic acid

Enrofloxacin | Baytril | Enrofloxacine

Standard CAS: 1173021-92-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1173021-92-5
Multi CAS
Yes
Molecular Formula
C19H22FN3O3
Molecular Weight
364.400000
Exact Mass
364.195903
SMILES
[2H]C([2H])([2H])C([2H])([2H])N1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H22FN3O3/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)/i1D3,2D2
InChIKey
SPFYMRJSYKOXGV-ZBJDZAJPSA-N
Synonyms
Enrofloxacin Baytril Enrofloxacine Enrofloxacino BAY VP 2674

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.72
TPSA
65.78

LogP / Solubility

WLOGP
2.32
MLOGP
2.06
XLogP3
-0.2
Consensus LogP
1.39
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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)
-3.27

Drug-likeness / Medicinal Chemistry

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

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