Ethyl 2-(6-methylpyridin-2-yl)acetate

Introduction

CAS No. :	5552-83-0	MDL No. :	MFCD10698588
Formula :	C10H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AJXKDBXXGPKKPN-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	288421
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.88
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.08 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	2.43 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.0907 mg/ml ; 0.000506 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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