2-(4-Trifluoromethylphenyl)piperazine

Introduction

CAS No. :	185110-19-4	MDL No. :	MFCD05864678
Formula :	C11H13F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLNCQJXRJLNBOU-UHFFFAOYSA-N
M.W :	230.23	Pubchem ID :	3659177
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.15
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.75
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) :	-2.39
Solubility :	0.939 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (Ali) :	-1.66
Solubility :	4.98 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0123 mg/ml ; 0.0000533 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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