Ethyl 3-oxo-3-(pyridin-4-yl)propanoate

Introduction

CAS No. :	26377-17-3	MDL No. :	MFCD00094021
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCJNYGPKMQQCPX-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	2735202
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.14
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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.72 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	5.29 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.265 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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

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