Ethyl 2-((tert-butoxycarbonyl)amino)-2-(pyridin-2-yl)acetate

Introduction

CAS No. :	313490-90-3	MDL No. :	MFCD18249963
Formula :	C14H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JIPZVYGAUCKXFJ-UHFFFAOYSA-N
M.W :	280.32	Pubchem ID :	72213064
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.46
TPSA :	77.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.98 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.208 mg/ml ; 0.000741 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.088 mg/ml ; 0.000314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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

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