N-(5-Chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide, sodium

Introduction

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

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 Ų

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

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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