tert-Butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate

Introduction

CAS No. :	154590-34-8	MDL No. :	MFCD08443959
Formula :	C15H20FN3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YOLVWCABLVHASL-UHFFFAOYSA-N
M.W :	325.34	Pubchem ID :	16203508
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.42
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.137 mg/ml ; 0.00042 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0381 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.629 mg/ml ; 0.00193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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