2-(Piperazin-1-yl)-4-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	179756-91-3	MDL No. :	MFCD00203912
Formula :	C9H11F3N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBJVPAABGFBMJQ-UHFFFAOYSA-N
M.W :	232.21	Pubchem ID :	2778334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.39
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.3 mg/ml ; 0.00989 mol/l
Class :	Soluble
Log S (Ali) :	-1.37
Solubility :	9.95 mg/ml ; 0.0429 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.21 mg/ml ; 0.000906 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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