5,6,7,8-Tetrahydro-1,2,4-triazolo[4,3-a]pyrazine Hydrochloride

Introduction

CAS No. :	837430-14-5	MDL No. :	MFCD08448159
Formula :	C5H9ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKEHUOIDQUKFDV-UHFFFAOYSA-N
M.W :	160.60	Pubchem ID :	17998717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.62
TPSA :	42.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	26.1 mg/ml ; 0.162 mol/l
Class :	Very soluble
Log S (Ali) :	0.24
Solubility :	277.0 mg/ml ; 1.72 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	21.4 mg/ml ; 0.133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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