tert-Butyl 4-(2-(methylamino)ethyl)piperidine-1-carboxylate

Introduction

CAS No. :	896103-62-1	MDL No. :	MFCD14584451
Formula :	C13H26N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAWONGOVVNXTDP-UHFFFAOYSA-N
M.W :	242.36	Pubchem ID :	46835695
Synonyms :		Chemical Name :	tert-Butyl 4-(2-(methylamino)ethyl)piperidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.82
TPSA :	41.57 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.07 mg/ml ; 0.00855 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.3 mg/ml ; 0.00535 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.717 mg/ml ; 0.00296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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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