Ethyl 6-iodoimidazo[1,2-a]pyridine-2-carboxylate

Introduction

CAS No. :	214958-32-4	MDL No. :	MFCD02186151
Formula :	C10H9IN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWJHSMVAYMQRTK-UHFFFAOYSA-N
M.W :	316.10	Pubchem ID :	3681971
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 :	64.0
TPSA :	43.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0388 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0915 mg/ml ; 0.000289 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.1 mg/ml ; 0.000318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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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