7-Chloro-1H-imidazo[4,5-b]pyridin-2(3H)-one

Introduction

CAS No. :	1202780-76-4	MDL No. :	MFCD13190455
Formula :	C6H4ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNRJLARTHJVKGL-UHFFFAOYSA-N
M.W :	169.57	Pubchem ID :	52181168
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.72
TPSA :	61.54 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.81 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	8.3 mg/ml ; 0.0489 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.149 mg/ml ; 0.000879 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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