Ethyl 2-oxo-2-(pyridin-3-yl)acetate

Introduction

CAS No. :	73672-37-4	MDL No. :	MFCD09842445
Formula :	C9H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVEJGPKUSPYFIE-UHFFFAOYSA-N
M.W :	179.17	Pubchem ID :	12487705
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.33
TPSA :	56.26 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.94 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.89 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.631 mg/ml ; 0.00352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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