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[ CAS No. 65277-42-1 ] {[proInfo.proName]}

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Chemical Structure| 65277-42-1
Chemical Structure| 65277-42-1
Structure of 65277-42-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 65277-42-1 ]

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Product Citations

Product Details of [ 65277-42-1 ]

CAS No. :65277-42-1 MDL No. :MFCD00058579
Formula : C26H28Cl2N4O4 Boiling Point : -
Linear Structure Formula :CH3CON2C4H8C6H4OCH2C3H3O2C6H3Cl2CH2C3H3N2 InChI Key :-
M.W : 531.43 Pubchem ID :-
Synonyms :
Ketoconazol;R 41400;Ketoconazole, Nizoral, Kuric, Fungoral, Ketoderm, Xolegel, Extina
Chemical Name :cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine

Calculated chemistry of [ 65277-42-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.38
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 144.44
TPSA : 69.06 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.77
Log Po/w (XLOGP3) : 4.34
Log Po/w (WLOGP) : 3.34
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 3.52

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.69
Solubility : 0.00108 mg/ml ; 0.00000204 mol/l
Class : Moderately soluble
Log S (Ali) : -5.51
Solubility : 0.00166 mg/ml ; 0.00000313 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.2
Solubility : 0.0000337 mg/ml ; 0.0000000634 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.45

Safety of [ 65277-42-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P260-P264-P270-P273-P280-P301+P310+P330-P308+P313-P391-P405-P501 UN#:2811
Hazard Statements:H301-H360-H373-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 65277-42-1 ]

* 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 [ 65277-42-1 ]

[ 65277-42-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 65277-42-1 ]
  • [ 38304-91-5 ]
YieldReaction ConditionsOperation in experiment
8.1 Production of MXD loaded Gantrez ES nanoparticles Gantrez ES nanoparticles loaded with MXD were prepared as previously described for Gantrez ES nanoparticles loaded with KTZ (Example 6). For that purpose, 200 mg and 250 mg of MXD were dissolved in 5 mL of an ethanolic solution or in 5 mL of a Gantrez ES 425 ethanolic solution (50 mg/mL). Then Gantrez ES 425 nanoparticles loaded with MXD were produced by the addition of 10 mL of bidistilled water to 5 mL of the Gantrez ES 425 alcoholic solution under magnetic stirring.
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