N-(3-Chloro-4-(4-chlorophenoxy)phenyl)-2-hydroxy-3,5-diiodobenzamide

Introduction

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	Chemical Name :	N-(3-Chloro-4-(4-chlorophenoxy)phenyl)-2-hydroxy-3,5-diiodobenzamide

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

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:

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