2-(tert-Butyl)-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	219599-99-2	MDL No. :	MFCD09910208
Formula :	C13H19F3N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNKWEXSUCTYYAC-UHFFFAOYSA-N
M.W :	288.31	Pubchem ID :	18399610
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.69
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.66
TPSA :	41.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.142 mg/ml ; 0.000492 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.208 mg/ml ; 0.00072 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0166 mg/ml ; 0.0000574 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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

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