Ethyl 2-(pyridin-3-yl)acetate

Introduction

CAS No. :	39931-77-6	MDL No. :	MFCD00006411
Formula :	C9H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RPWXYCRIAGBAGY-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	96490
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.91
TPSA :	39.19 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	7.09 mg/ml ; 0.0429 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	15.5 mg/ml ; 0.0938 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.207 mg/ml ; 0.00125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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