1-Boc-4-(4-Nitrophenyl)piperazine

Introduction

CAS No. :	182618-86-6	MDL No. :	MFCD02187326
Formula :	C15H21N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGYCIJUTYLUYJM-UHFFFAOYSA-N
M.W :	307.35	Pubchem ID :	3380696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.46
TPSA :	78.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.189 mg/ml ; 0.000615 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0458 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	1.1 mg/ml ; 0.00359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

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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