1-(5-Nitropyridin-2-yl)piperazine

Introduction

CAS No. :	82205-58-1	MDL No. :	MFCD00053059
Formula :	C9H12N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YEPRCPIKTUGVHG-UHFFFAOYSA-N
M.W :	208.22	Pubchem ID :	2928799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.42
TPSA :	73.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	-1.09
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	5.26 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	5.2 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.57 mg/ml ; 0.0123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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