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[ CAS No. 124858-35-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 124858-35-1
Chemical Structure| 124858-35-1
Structure of 124858-35-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 124858-35-1 ]

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Product Citations

Product Details of [ 124858-35-1 ]

CAS No. :124858-35-1 MDL No. :MFCD00865081
Formula : C19H21FN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :JYJTVFIEFKZWCJ-UHFFFAOYSA-N
M.W : 360.38 Pubchem ID :4410
Synonyms :
OPC-7251
Chemical Name :9-Fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid

Calculated chemistry of [ 124858-35-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.47
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 99.46
TPSA : 82.77 ?2

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) : -7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.213 mg/ml ; 0.000591 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.414 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.183 mg/ml ; 0.000507 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.75

Safety of [ 124858-35-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 124858-35-1 ]

* 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 [ 124858-35-1 ]
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