Ethyl 8-(benzyloxy)-2-methylimidazo[1,2-a]pyridine-3-carboxylate

Introduction

CAS No. :	96428-50-1	MDL No. :	MFCD06739215
Formula :	C18H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLYGWMBGMXQDQC-UHFFFAOYSA-N
M.W :	310.35	Pubchem ID :	44382335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.22
TPSA :	52.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.0102 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.0
Solubility :	0.00312 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.6
Solubility :	0.00078 mg/ml ; 0.00000251 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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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