1-(2,2,2-Trifluoroethyl)piperazine dihydrochloride

Introduction

CAS No. :	13349-91-2	MDL No. :	MFCD08261052
Formula :	C6H13Cl2F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZNSAOHSKTXHEJ-UHFFFAOYSA-N
M.W :	241.08	Pubchem ID :	16312067
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.49
TPSA :	15.27 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.522 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.27 mg/ml ; 0.00526 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	5.26 mg/ml ; 0.0218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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