2-Chloro-1H-benzo[d]imidazole

Introduction

CAS No. :	4857-06-1	MDL No. :	MFCD00051944
Formula :	C7H5ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYPSHJCKSDNETA-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	78572
Synonyms :		Chemical Name :	2-Chloro-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.1
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.215 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.533 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0472 mg/ml ; 0.000309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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