tert-Butyl 4-(4-amino-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate

Introduction

CAS No. :	193902-87-3	MDL No. :	MFCD04117868
Formula :	C16H22F3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYQPVPBYELLURV-UHFFFAOYSA-N
M.W :	345.36	Pubchem ID :	18007750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.05
TPSA :	58.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0739 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.054 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.093 mg/ml ; 0.000269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

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

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