tert-Butyl 4-(4-nitropyridin-2-yl)piperazine-1-carboxylate

Introduction

CAS No. :	1430196-98-7	MDL No. :	MFCD29043734
Formula :	C14H20N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMUBAFXETVOMJC-UHFFFAOYSA-N
M.W :	308.33	Pubchem ID :	125116492
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.26
TPSA :	91.49 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	-1.02
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.539 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.141 mg/ml ; 0.000457 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	2.61 mg/ml ; 0.00847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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