Ethyl imidazo[1,5-a]pyridine-8-carboxylate

Introduction

CAS No. :	697739-12-1	MDL No. :	MFCD20921983
Formula :	C10H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IZZCPMXJHNYFKD-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	69160068
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	51.28
TPSA :	43.6 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.477 mg/ml ; 0.00251 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.462 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.513 mg/ml ; 0.0027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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