Ethyl 6-(5-(phenylsulfonamido)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate

Introduction

CAS No. :	1276110-06-5	MDL No. :	MFCD28023584
Formula :	C21H18N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEKOTFCHZNXZMM-UHFFFAOYSA-N
M.W :	422.46	Pubchem ID :	52936849
Synonyms :		Chemical Name :	Ethyl 6-(5-(phenylsulfonamido)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.62
TPSA :	111.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00944 mg/ml ; 0.0000223 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.4
Solubility :	0.00168 mg/ml ; 0.00000397 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.000033 mg/ml ; 0.0000000782 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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