6-Chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzo[d]imidazole

Introduction

CAS No. :	68786-66-3	MDL No. :	MFCD03147039
Formula :	C14H9Cl3N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQPDXQQQCQDHHW-UHFFFAOYSA-N
M.W :	359.66	Pubchem ID :	50248
Synonyms :	CGA89317;TCBZ;Egaten.;NVP-EGA230;Fasinex;EGA230B	Chemical Name :	6-Chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.36
TPSA :	63.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	5.74
Log Po/w (WLOGP) :	6.04
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	5.52
Consensus Log Po/w :	4.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.02
Solubility :	0.000346 mg/ml ; 0.000000962 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.84
Solubility :	0.0000526 mg/ml ; 0.000000146 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.47
Solubility :	0.0000122 mg/ml ; 0.000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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