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

Introduction

CAS No. :	509073-62-5	MDL No. :	MFCD06659593
Formula :	C16H21N3O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XHGPWZQBCGONPX-UHFFFAOYSA-N
M.W :	335.36	Pubchem ID :	2764459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.13
TPSA :	95.67 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.436 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.106 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.4 mg/ml ; 0.00419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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