Ethyl 2-(6-hydroxypyridin-3-yl)acetate

Introduction

CAS No. :	847375-00-2	MDL No. :	MFCD31698231
Formula :	C9H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WIOFHNGYXYCOHQ-UHFFFAOYSA-N
M.W :	181.19	Pubchem ID :	89401804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.93
TPSA :	59.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.92 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	2.7 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.838 mg/ml ; 0.00462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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