Ethyl 5-chloroimidazo[1,2-a]pyridine-2-carboxylate

Introduction

CAS No. :	67625-36-9	MDL No. :	MFCD09864797
Formula :	C10H9ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDQYTPCGXBXZCE-UHFFFAOYSA-N
M.W :	224.64	Pubchem ID :	12428959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.29
TPSA :	43.6 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.064 mg/ml ; 0.000285 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0303 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.145 mg/ml ; 0.000646 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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