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[ CAS No. 115550-35-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 115550-35-1
Chemical Structure| 115550-35-1
Structure of 115550-35-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 115550-35-1 ]

CAS No. :115550-35-1 MDL No. :MFCD00864820
Formula : C17H19FN4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :BPFYOAJNDMUVBL-UHFFFAOYSA-N
M.W : 362.36 Pubchem ID :60651
Synonyms :
Chemical Name :9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid

Calculated chemistry of [ 115550-35-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.41
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 103.84
TPSA : 78.25 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : -0.49
Log Po/w (WLOGP) : -0.21
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 0.36
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 4.25 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -0.69
Solubility : 74.7 mg/ml ; 0.206 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.29
Solubility : 1.85 mg/ml ; 0.00509 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.37

Safety of [ 115550-35-1 ]

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:
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