2-Chloro-1-(2-ethoxyethyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	87233-54-3	MDL No. :	MFCD09751159
Formula :	C11H13ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIQPWDHVCUXRBI-UHFFFAOYSA-N
M.W :	224.69	Pubchem ID :	10489356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.51
TPSA :	27.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.215 mg/ml ; 0.000956 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.386 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.02 mg/ml ; 0.0000889 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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