5,7-Dichloro-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine

Introduction

CAS No. :	2089311-29-3	MDL No. :	MFCD30067395
Formula :	C7H2Cl2F3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXPIQLFUTCCYCR-UHFFFAOYSA-N
M.W :	256.01	Pubchem ID :	118988329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.91
TPSA :	41.57 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0354 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0399 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00559 mg/ml ; 0.0000218 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.93

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#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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