2-(Trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

Introduction

CAS No. :	126069-70-3	MDL No. :	MFCD09834983
Formula :	C7H8F3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHYZIHOBSWRZDL-UHFFFAOYSA-N
M.W :	191.15	Pubchem ID :	14719928
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.87
TPSA :	29.85 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	10.1 mg/ml ; 0.0531 mol/l
Class :	Very soluble
Log S (Ali) :	-0.23
Solubility :	113.0 mg/ml ; 0.589 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.26 mg/ml ; 0.00659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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