tert-Butyl 4-(4-aminophenyl)piperazine-1-carboxylate

Introduction

CAS No. :	170911-92-9	MDL No. :	MFCD04115065
Formula :	C15H23N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXFHRKPNLPBDGE-UHFFFAOYSA-N
M.W :	277.36	Pubchem ID :	11011301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.05
TPSA :	58.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.45 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.364 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.531 mg/ml ; 0.00191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P271-P280-P261-P264-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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