tert-Butyl 4-((2-methoxyethyl)amino)piperidine-1-carboxylate

Introduction

CAS No. :	710972-40-0	MDL No. :	MFCD06656630
Formula :	C13H26N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDQHOQBFYIPISR-UHFFFAOYSA-N
M.W :	258.36	Pubchem ID :	43652134
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.9
TPSA :	50.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	5.57 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	4.6 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.4 mg/ml ; 0.00542 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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