2-(2-Chloroethyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	405173-97-9	MDL No. :	MFCD01029245
Formula :	C9H9ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUGGOLWUZCCVBF-UHFFFAOYSA-N
M.W :	180.63	Pubchem ID :	12216288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.66
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.211 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.355 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.00835 mg/ml ; 0.0000462 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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