tert-Butyl 4-(4-aminophenoxy)piperidine-1-carboxylate

Introduction

CAS No. :	138227-63-1	MDL No. :	MFCD04115023
Formula :	C16H24N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEIBGUDKHYWNMW-UHFFFAOYSA-N
M.W :	292.37	Pubchem ID :	22181157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.01
TPSA :	64.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.183 mg/ml ; 0.000626 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0637 mg/ml ; 0.000218 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.2 mg/ml ; 0.000684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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