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[ CAS No. 61438-64-0 ] {[proInfo.proName]}

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Chemical Structure| 61438-64-0
Chemical Structure| 61438-64-0
Structure of 61438-64-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 61438-64-0 ]

CAS No. :61438-64-0 MDL No. :MFCD03427328
Formula : C22H14Cl2I2N2NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 686.06 Pubchem ID :-
Synonyms :
Chemical Name :N-(5-Chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide, sodium salt

Calculated chemistry of [ 61438-64-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.09
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 137.11
TPSA : 73.12 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.64
Log Po/w (XLOGP3) : 7.22
Log Po/w (WLOGP) : 6.93
Log Po/w (MLOGP) : 5.71
Log Po/w (SILICOS-IT) : 7.56
Consensus Log Po/w : 4.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -8.74
Solubility : 0.00000124 mg/ml ; 0.0000000018 mol/l
Class : Poorly soluble
Log S (Ali) : -8.58
Solubility : 0.00000181 mg/ml ; 0.0000000026 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.12
Solubility : 0.0000000519 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.27

Safety of [ 61438-64-0 ]

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:
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