1-Boc-4-(2,2,2-trifluoroethyl)piperazine

Introduction

CAS No. :	692058-21-2	MDL No. :	MFCD15530339
Formula :	C11H19F3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YCMAOUJIMAOLCO-UHFFFAOYSA-N
M.W :	268.28	Pubchem ID :	16748694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.4
TPSA :	32.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.933 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.18 mg/ml ; 0.0044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	3.75 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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

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