3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride

Introduction

CAS No. :	762240-92-6	MDL No. :	MFCD09817638
Formula :	C6H8ClF3N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQCSCRYRCRORET-UHFFFAOYSA-N
M.W :	228.60	Pubchem ID :	11961371
Synonyms :		Chemical Name :	3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.63
TPSA :	42.74 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	5.49 mg/ml ; 0.024 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	43.7 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	3.55 mg/ml ; 0.0155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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