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[ CAS No. 22662-39-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22662-39-1
Chemical Structure| 22662-39-1
Structure of 22662-39-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22662-39-1 ]

CAS No. :22662-39-1 MDL No. :
Formula : C19H11Cl2I2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NEMNPWINWMHUMR-UHFFFAOYSA-N
M.W : 626.01 Pubchem ID :31475
Synonyms :
NSC 355278;Disalan;Rafoxanida.;EINECS 245-148-9 ; Duofas;BRN 2228187;Bovanide;Flukanide;Ranide

Calculated chemistry of [ 22662-39-1 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 124.65
TPSA : 58.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.7
Log Po/w (XLOGP3) : 7.04
Log Po/w (WLOGP) : 6.76
Log Po/w (MLOGP) : 5.45
Log Po/w (SILICOS-IT) : 6.44
Consensus Log Po/w : 5.88

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.32
Solubility : 0.000003 mg/ml ; 0.0000000048 mol/l
Class : Poorly soluble
Log S (Ali) : -8.09
Solubility : 0.00000513 mg/ml ; 0.0000000082 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.39
Solubility : 0.000000254 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.54

Safety of [ 22662-39-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22662-39-1 ]

* 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.

  • Upstream synthesis route of [ 22662-39-1 ]
  • Downstream synthetic route of [ 22662-39-1 ]

[ 22662-39-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 99-54-7 ]
  • [ 22662-39-1 ]
Reference: [1] Patent: CN105461582, 2016, A,
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