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CAS 1015856-57-1 6-FLUORO-1,4-DIHYDRO-4-OXO-1-PENTADEUTEROETHYL-7-PIPERAZINO-3-QUINOLINECARBOXYLIC ACID molecular structure lightbox
CAS RN: 1015856-57-1

6-FLUORO-1,4-DIHYDRO-4-OXO-1-PENTADEUTEROETHYL-7-PIPERAZINO-3-QUINOLINECARBOXYLIC ACID

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Batchno.20260205 10mg In stock Shanghai, Guangdong, Hebei Inquiry
  • Product code: starshine_CAS1015856-57-1
  • Purity/Analytical Methods: >99.0%
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1015856-57-1 / 6-fluoro-4-oxo-1-(1,1,2,2,2-pentadeuterioethyl)-7-piperazin-1-ylquinoline-3-carboxylic acid

RefChem:427790 | 1-(Ethyl-1,1,2,2,2-d5)-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid | 999-176-8

Standard CAS: 1015856-57-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1015856-57-1
Multi CAS
Yes
Molecular Formula
C16H18FN3O3
Molecular Weight
324.360000
Exact Mass
324.164603
SMILES
[2H]C([2H])([2H])C([2H])([2H])N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
InChI
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)/i1D3,2D2
InChIKey
OGJPXUAPXNRGGI-ZBJDZAJPSA-N
Synonyms
RefChem:427790 1-(Ethyl-1,1,2,2,2-d5)-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid 999-176-8 Norfloxacin-d5 Norfloxacin-D5 (ethyl-D5)

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
85.88
TPSA
74.57

LogP / Solubility

WLOGP
1.27
MLOGP
1.13
XLogP3
-1
Consensus LogP
0.47
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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