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[ CAS No. 182868-72-0 ] {[proInfo.proName]}

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Chemical Structure| 182868-72-0
Chemical Structure| 182868-72-0
Structure of 182868-72-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 182868-72-0 ]

CAS No. :182868-72-0 MDL No. :MFCD26743466
Formula : C20H24FN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OWEQWFYVHJAGCR-UHFFFAOYSA-N
M.W : 389.42 Pubchem ID :483592
Synonyms :

Calculated chemistry of [ 182868-72-0 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 111.35
TPSA : 83.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : -0.37
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 1.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.96
Solubility : 4.31 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -0.93
Solubility : 46.1 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0274 mg/ml ; 0.0000705 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.67

Safety of [ 182868-72-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 182868-72-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 182868-72-0 ]

[ 182868-72-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 109-07-9 ]
  • 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-ethoxy-4-oxo-3-quinolinecarboxylic acid-boron difluoride chelate [ No CAS ]
  • 1-Cyclopropyl-8-ethoxy-6-fluoro-7-(3-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid [ No CAS ]
  • 2
  • [ 143158-55-8 ]
  • [ 109-07-9 ]
  • 1-Cyclopropyl-8-ethoxy-6-fluoro-7-(3-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid [ No CAS ]
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