Methyl 2-((tert-butoxycarbonyl)amino)-2-(piperidin-4-yl)acetate

Introduction

CAS No. :	219832-76-5	MDL No. :	MFCD04115491
Formula :	C13H24N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YMRAMAYADDQJIS-UHFFFAOYSA-N
M.W :	272.34	Pubchem ID :	44607842
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.01
TPSA :	76.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	4.1 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-2.41
Solubility :	1.07 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.86 mg/ml ; 0.00682 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

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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